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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-27673
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: 64
Number of elements: 3
Element list: ['Ta', 'P', 'S']
Chemical System: P-S-Ta
Density: 3.0370069251527445
Atomic Density: 0.03618848689731274
Unit Cell Volume: 1768.5182633251372
Molar Volume: 16.6410404974605
Full Formula: Ta8 P8 S48
Reduced Formula: TaPS6
Formula Anonymous: ABC6
Spacegroup Number: 142
Spacegroup Symbol: I4_1/acd
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -395.03080761
Final energy per atom: -6.17235636890625
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.