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  1. Third-Parties
  2. MatprojStructure
  3. mp-557979

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-557979
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Mn', 'Tl', 'As', 'S']
  • Chemical System: As-Mn-S-Tl
  • Density: 4.970836371689033
  • Atomic Density: 0.03868216403895651
  • Unit Cell Volume: 1034.068310131675
  • Molar Volume: 15.568262297670701
  • Full Formula: Mn4 Tl8 As8 S20
  • Reduced Formula: MnTl2As2S5
  • Formula Anonymous: AB2C2D5
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -198.16402086
  • Final energy per atom: -4.9541005215
  • 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.