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  1. Third-Parties
  2. MatprojStructure
  3. mp-1095255

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-1095255
  • 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: 11
  • Number of elements: 3
  • Element list: ['Ba', 'Th', 'Se']
  • Chemical System: Ba-Se-Th
  • Density: 5.529855067273468
  • Atomic Density: 0.03060961524054479
  • Unit Cell Volume: 359.36420348824424
  • Molar Volume: 19.674016522831728
  • Full Formula: Ba3 Th1 Se7
  • Reduced Formula: Ba3ThSe7
  • Formula Anonymous: AB3C7
  • Spacegroup Number: 44
  • Spacegroup Symbol: Imm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -58.96292115
  • Final energy per atom: -5.360265559090909
  • 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.