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  1. Third-Parties
  2. MatprojStructure
  3. mp-1045584

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-1045584
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['Y', 'Mo', 'Se', 'Cl', 'O']
  • Chemical System: Cl-Mo-O-Se-Y
  • Density: 4.423657834973073
  • Atomic Density: 0.05724133481475213
  • Unit Cell Volume: 524.0967929397142
  • Molar Volume: 10.52061552982511
  • Full Formula: Y2 Mo6 Se4 Cl2 O16
  • Reduced Formula: YMo3Se2ClO8
  • Formula Anonymous: ABC2D3E8
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -224.17838314
  • Final energy per atom: -7.472612771333333
  • 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.