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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-1207456
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: 5
Number of elements: 3
Element list: ['Zr', 'P', 'S']
Chemical System: P-S-Zr
Density: 3.8417026280465594
Atomic Density: 0.04167740428928237
Unit Cell Volume: 119.96908361411039
Molar Volume: 14.449414167447644
Full Formula: Zr2 P1 S2
Reduced Formula: Zr2PS2
Formula Anonymous: AB2C2
Spacegroup Number: 123
Spacegroup Symbol: P4/mmm
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -30.37375467
Final energy per atom: -6.074750934
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.