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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-23872
Created at: Sept. 4, 2022, 2:41 p.m.
Last updated at: Nov. 28, 2021, 1:35 a.m.
Input Source: Materials Project

Structure:

Number of sites: 56
Number of elements: 6
Element list: ['Ca', 'Al', 'H', 'S', 'O', 'F']
Chemical System: Al-Ca-F-H-O-S
Density: 2.640772011732302
Atomic Density: 0.09045174257167725
Unit Cell Volume: 619.1146616730304
Molar Volume: 6.657849355669224
Full Formula: Ca6 Al4 H12 S2 O16 F16
Reduced Formula: Ca3Al2H6S(OF)8
Formula Anonymous: AB2C3D6E8F8
Spacegroup Number: 15
Spacegroup Symbol: C12/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -344.60661874
Final energy per atom: -6.1536896203571425
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.