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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-862301
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: 32
Number of elements: 5
Element list: ['Ba', 'Sc', 'Fe', 'As', 'O']
Chemical System: As-Ba-Fe-O-Sc
Density: 5.400712443719397
Atomic Density: 0.052207866520484814
Unit Cell Volume: 612.9344509307645
Molar Volume: 11.534929812994928
Full Formula: Ba8 Sc4 Fe4 As4 O12
Reduced Formula: Ba2ScFeAsO3
Formula Anonymous: ABCD2E3
Spacegroup Number: 129
Spacegroup Symbol: P4/nmm1
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -230.78501579
Final energy per atom: -7.2120317434375
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.