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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195089

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-1195089
  • 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: 92
  • Number of elements: 4
  • Element list: ['K', 'Mg', 'As', 'F']
  • Chemical System: As-F-K-Mg
  • Density: 2.8366998305428015
  • Atomic Density: 0.06235273608688329
  • Unit Cell Volume: 1475.4765512102908
  • Molar Volume: 9.658182042899696
  • Full Formula: K4 Mg4 As12 F72
  • Reduced Formula: KMgAs3F18
  • Formula Anonymous: ABC3D18
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -455.68715335
  • Final energy per atom: -4.953121232065217
  • 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.