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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-560589
Created at: Sept. 4, 2022, 2:47 p.m.
Last updated at: Nov. 28, 2021, 1:37 a.m.
Input Source: Materials Project

Structure:

Number of sites: 52
Number of elements: 6
Element list: ['Nb', 'Se', 'S', 'N', 'Cl', 'F']
Chemical System: Cl-F-N-Nb-S-Se
Density: 2.800527144033072
Atomic Density: 0.04762638217835144
Unit Cell Volume: 1091.831829788587
Molar Volume: 12.644548010067753
Full Formula: Nb4 Se8 S4 N8 Cl4 F24
Reduced Formula: NbSe2SN2ClF6
Formula Anonymous: ABCD2E2F6
Spacegroup Number: 14
Spacegroup Symbol: P12_1/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -296.73112654
Final energy per atom: -5.706367818076923
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.