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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197620

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-1197620
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['K', 'As', 'P', 'Se']
  • Chemical System: As-K-P-Se
  • Density: 3.2578634569658096
  • Atomic Density: 0.031524000791860726
  • Unit Cell Volume: 2030.1991623006288
  • Molar Volume: 19.103351759700736
  • Full Formula: K12 As4 P12 Se36
  • Reduced Formula: K3As(PSe3)3
  • Formula Anonymous: AB3C3D9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -272.32513192
  • Final energy per atom: -4.25508018625
  • 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.