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  1. Third-Parties
  2. MatprojStructure
  3. mp-639149

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-639149
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['K', 'Zr', 'P', 'Se']
  • Chemical System: K-P-Se-Zr
  • Density: 3.9085827460237947
  • Atomic Density: 0.03335805009466578
  • Unit Cell Volume: 1079.1997703054199
  • Molar Volume: 18.053035902608073
  • Full Formula: K4 Zr4 P4 Se24
  • Reduced Formula: KZrPSe6
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 26
  • Spacegroup Symbol: Pmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -177.16111461000003
  • Final energy per atom: -4.9211420725
  • 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.