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  1. Third-Parties
  2. MatprojStructure
  3. mp-1027358

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-1027358
  • 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: 12
  • Number of elements: 3
  • Element list: ['Te', 'Mo', 'S']
  • Chemical System: Mo-S-Te
  • Density: 4.362788495004773
  • Atomic Density: 0.03083663437582223
  • Unit Cell Volume: 389.1475267290752
  • Molar Volume: 19.52917651973628
  • Full Formula: Te4 Mo4 S4
  • Reduced Formula: TeMoS
  • Formula Anonymous: ABC
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -82.12020095
  • Final energy per atom: -6.843350079166666
  • 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.