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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-643446
Created at: Sept. 4, 2022, 2:43 p.m.
Last updated at: Nov. 28, 2021, 1:35 a.m.
Input Source: Materials Project

Structure:

Number of sites: 28
Number of elements: 7
Element list: ['Ca', 'Al', 'H', 'S', 'Cl', 'O', 'F']
Chemical System: Al-Ca-Cl-F-H-O-S
Density: 2.304675079300875
Atomic Density: 0.08737346818307906
Unit Cell Volume: 320.4634150647409
Molar Volume: 6.8924135498220505
Full Formula: Ca2 Al1 H8 S2 Cl1 O12 F2
Reduced Formula: Ca2AlH8S2Cl(O6F)2
Formula Anonymous: ABC2D2E2F8G12
Spacegroup Number: 87
Spacegroup Symbol: I4/m
Crystal System: tetragonal
Pointgroup: 4/m

Thermodynamics:

Final energy: -169.08713649
Final energy per atom: -6.038826303214286
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.