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  1. Third-Parties
  2. MatprojStructure
  3. mp-541868

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-541868
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Te', 'Mo', 'Cl']
  • Chemical System: Cl-Mo-Te
  • Density: 2.5722751750691737
  • Atomic Density: 0.029619083934181705
  • Unit Cell Volume: 1350.480659323777
  • Molar Volume: 20.33196156026348
  • Full Formula: Te6 Mo2 Cl32
  • Reduced Formula: Te3MoCl16
  • Formula Anonymous: AB3C16
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -145.75932045
  • Final energy per atom: -3.6439830112499996
  • 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.