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  1. Third-Parties
  2. MatprojStructure
  3. mp-1247901

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-1247901
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 3
  • Element list: ['Al', 'Mo', 'Se']
  • Chemical System: Al-Mo-Se
  • Density: 0.45688856022766944
  • Atomic Density: 0.0037643458088856257
  • Unit Cell Volume: 7969.512240131046
  • Molar Volume: 159.9784149953736
  • Full Formula: Al6 Mo8 Se16
  • Reduced Formula: Al3(MoSe2)4
  • Formula Anonymous: A3B4C8
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -113.37808936
  • Final energy per atom: -3.7792696453333336
  • 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.