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  1. Third-Parties
  2. MatprojStructure
  3. mp-680329

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-680329
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 160
  • Number of elements: 2
  • Element list: ['K', 'As']
  • Chemical System: As-K
  • Density: 3.205285045854789
  • Atomic Density: 0.030078371693620248
  • Unit Cell Volume: 5319.436890725594
  • Molar Volume: 20.021498574928916
  • Full Formula: K48 As112
  • Reduced Formula: K3As7
  • Formula Anonymous: A3B7
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -632.62831395
  • Final energy per atom: -3.9539269621875
  • 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.