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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202095

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-1202095
  • 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: 100
  • Number of elements: 4
  • Element list: ['K', 'Nb', 'O', 'F']
  • Chemical System: F-K-Nb-O
  • Density: 2.746985271665322
  • Atomic Density: 0.05247086919261846
  • Unit Cell Volume: 1905.819391573332
  • Molar Volume: 11.477112639192162
  • Full Formula: K20 Nb12 O12 F56
  • Reduced Formula: K5Nb3O3F14
  • Formula Anonymous: A3B3C5D14
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -637.72922347
  • Final energy per atom: -6.3772922347
  • 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.