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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-558153
Created at: Sept. 4, 2022, 2:46 p.m.
Last updated at: Nov. 28, 2021, 1:37 a.m.
Input Source: Materials Project

Structure:

Number of sites: 126
Number of elements: 4
Element list: ['Ba', 'Nb', 'O', 'F']
Chemical System: Ba-F-Nb-O
Density: 4.706009505794201
Atomic Density: 0.05886118126470339
Unit Cell Volume: 2140.6298224523907
Molar Volume: 10.23109056020802
Full Formula: Ba24 Nb12 O18 F72
Reduced Formula: Ba4Nb2(OF4)3
Formula Anonymous: A2B3C4D12
Spacegroup Number: 15
Spacegroup Symbol: C12/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -872.84727331
Final energy per atom: -6.927359311984127
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.