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  1. Third-Parties
  2. MatprojStructure
  3. mp-675063

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-675063
  • 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: 48
  • Number of elements: 3
  • Element list: ['K', 'Ba', 'As']
  • Chemical System: As-Ba-K
  • Density: 4.62742267197633
  • Atomic Density: 0.03238651699848117
  • Unit Cell Volume: 1482.0982448421685
  • Molar Volume: 18.594592188726008
  • Full Formula: K6 Ba12 As30
  • Reduced Formula: KBa2As5
  • Formula Anonymous: AB2C5
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -203.10831406
  • Final energy per atom: -4.231423209583333
  • 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.