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  1. Third-Parties
  2. MatprojStructure
  3. mp-676737

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-676737
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 3
  • Element list: ['K', 'Nb', 'As']
  • Chemical System: As-K-Nb
  • Density: 2.903763668106935
  • Atomic Density: 0.030112307733508502
  • Unit Cell Volume: 1129.1064205672067
  • Molar Volume: 19.998934699045527
  • Full Formula: K18 Nb4 As12
  • Reduced Formula: K9(NbAs3)2
  • Formula Anonymous: A2B6C9
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -132.58515718
  • Final energy per atom: -3.8995634464705886
  • 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.