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  1. Third-Parties
  2. MatprojStructure
  3. mp-530251

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-530251
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 3
  • Element list: ['Ti', 'Sb', 'Se']
  • Chemical System: Sb-Se-Ti
  • Density: 6.486384566555405
  • Atomic Density: 0.054582913491226875
  • Unit Cell Volume: 1172.5281027786605
  • Molar Volume: 11.033014499982563
  • Full Formula: Ti40 Sb18 Se6
  • Reduced Formula: Ti20(Sb3Se)3
  • Formula Anonymous: A3B9C20
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -451.97937859
  • Final energy per atom: -7.06217779046875
  • 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.