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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-549058
Created at: Sept. 4, 2022, 2:39 p.m.
Last updated at: Nov. 28, 2021, 1:34 a.m.
Input Source: Materials Project

Structure:

Number of sites: 18
Number of elements: 5
Element list: ['Ba', 'Fe', 'Se', 'O', 'F']
Chemical System: Ba-F-Fe-O-Se
Density: 5.473996335153289
Atomic Density: 0.04959156316579703
Unit Cell Volume: 362.96496522647385
Molar Volume: 12.143478397457393
Full Formula: Ba4 Fe4 Se4 O2 F4
Reduced Formula: Ba2Fe2Se2OF2
Formula Anonymous: AB2C2D2E2
Spacegroup Number: 139
Spacegroup Symbol: I4/mmm
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -115.08756733
Final energy per atom: -6.393753740555556
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.