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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-531184
Created at: Sept. 4, 2022, 2:40 p.m.
Last updated at: Nov. 28, 2021, 1:34 a.m.
Input Source: Materials Project

Structure:

Number of sites: 176
Number of elements: 3
Element list: ['Zr', 'N', 'Cl']
Chemical System: Cl-N-Zr
Density: 2.877169909895806
Atomic Density: 0.03487073024794131
Unit Cell Volume: 5047.212913196467
Molar Volume: 17.269901482362947
Full Formula: Zr48 N8 Cl120
Reduced Formula: Zr6NCl15
Formula Anonymous: AB6C15
Spacegroup Number: 230
Spacegroup Symbol: Ia-3d
Crystal System: cubic
Pointgroup: m-3m

Thermodynamics:

Final energy: -1095.12183404
Final energy per atom: -6.2222831479545455
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.