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  1. Third-Parties
  2. MatprojStructure
  3. mp-683793

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-683793
  • 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: 148
  • Number of elements: 6
  • Element list: ['Fe', 'Te', 'Mo', 'C', 'S', 'O']
  • Chemical System: C-Fe-Mo-O-S-Te
  • Density: 2.5650782625449664
  • Atomic Density: 0.0554475626614279
  • Unit Cell Volume: 2669.188561158455
  • Molar Volume: 10.860965696133842
  • Full Formula: Fe16 Te8 Mo4 C56 S8 O56
  • Reduced Formula: Fe4Te2MoC14(SO7)2
  • Formula Anonymous: AB2C2D4E14F14
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -1114.41383654
  • Final energy per atom: -7.5298232198648645
  • 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.