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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-554688
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: 27
Number of elements: 3
Element list: ['Ba', 'Hf', 'S']
Chemical System: Ba-Hf-S
Density: 5.299566454236695
Atomic Density: 0.038650657177918435
Unit Cell Volume: 698.5650949144898
Molar Volume: 15.580953079991918
Full Formula: Ba6 Hf5 S16
Reduced Formula: Ba6Hf5S16
Formula Anonymous: A5B6C16
Spacegroup Number: 139
Spacegroup Symbol: I4/mmm
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -184.96830551
Final energy per atom: -6.8506779818518515
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.