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Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

Database Entry ID: mp-21602
Created at: Sept. 4, 2022, 2:45 p.m.
Last updated at: Nov. 28, 2021, 1:37 a.m.
Input Source: Materials Project

Structure:

Number of sites: 28
Number of elements: 3
Element list: ['Zr', 'Ni', 'O']
Chemical System: Ni-O-Zr
Density: 7.007984513634127
Atomic Density: 0.05928798668648515
Unit Cell Volume: 472.2710546415413
Molar Volume: 10.157438456875045
Full Formula: Zr16 Ni8 O4
Reduced Formula: Zr4Ni2O
Formula Anonymous: AB2C4
Spacegroup Number: 227
Spacegroup Symbol: Fd-3m1
Crystal System: cubic
Pointgroup: m-3m

Thermodynamics:

Final energy: -218.81859214
Final energy per atom: -7.814949719285714
Energy above hull: None
Is thermodynamically stable?: None
Decomposes to: None
Formation energy None
Formation energy per atom: None

Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.