Detail information of CaV2P2(H4O7)2

Structure

Basic information

Pretty formulaCaV2P2(H4O7)2
Full formulaCa1V2P2H8O14
TagsCalcium bis(phosphato(V)oxovanadate) tetrahydrate
Constituent elementsCa; H; O; P; V;
Number of elements5
Number of sites27
Volume264.96205 Å3
Density2.73222 g/cm3
Source Materials Project

Space group

Spacegroup Number1
Hermann MauguinP1
HallP 1
Crystal SystemTriclinic

Lattice Parameters

a6.397 Å b6.429 Å c6.668 Å
α104.487° β93.606° γ89.772°

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Style

Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-171.17370 eV -6.33977 eV -2.16259 eV 2.28580 eV 2.00000 eV 0.02488 eV