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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223953

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-1223953
  • 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: 22
  • Number of elements: 4
  • Element list: ['K', 'Ba', 'Nb', 'As']
  • Chemical System: As-Ba-K-Nb
  • Density: 3.0845456846226162
  • Atomic Density: 0.02816764185119097
  • Unit Cell Volume: 781.0380477082716
  • Molar Volume: 21.379641191885483
  • Full Formula: K10 Ba2 Nb2 As8
  • Reduced Formula: K5BaNbAs4
  • Formula Anonymous: ABC4D5
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -86.14607225
  • Final energy per atom: -3.915730556818182
  • 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.