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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-1077140
Created at: Sept. 4, 2022, 2:45 p.m.
Last updated at: Nov. 28, 2021, 1:36 a.m.
Input Source: Materials Project

Structure:

Number of sites: 6
Number of elements: 3
Element list: ['Zr', 'Ta', 'N']
Chemical System: N-Ta-Zr
Density: 8.641000941278419
Atomic Density: 0.07701323069749856
Unit Cell Volume: 77.9086910866977
Molar Volume: 7.819618402524181
Full Formula: Zr2 Ta1 N3
Reduced Formula: Zr2TaN3
Formula Anonymous: AB2C3
Spacegroup Number: 191
Spacegroup Symbol: P6/mmm
Crystal System: hexagonal
Pointgroup: 6/mmm

Thermodynamics:

Final energy: -60.31258837
Final energy per atom: -10.052098061666667
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.