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  1. Third-Parties
  2. MatprojStructure
  3. mp-650943

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-650943
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 5
  • Element list: ['Mn', 'Te', 'C', 'O', 'F']
  • Chemical System: C-F-Mn-O-Te
  • Density: 2.297884263292456
  • Atomic Density: 0.05744898454689618
  • Unit Cell Volume: 1253.2858599306603
  • Molar Volume: 10.482588695861224
  • Full Formula: Mn4 Te4 C20 O24 F20
  • Reduced Formula: MnTeC5O6F5
  • Formula Anonymous: ABC5D5E6
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -491.62864207
  • Final energy per atom: -6.828175584305556
  • 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.