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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196835

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-1196835
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['K', 'Mo', 'O', 'F']
  • Chemical System: F-K-Mo-O
  • Density: 3.3574073373118907
  • Atomic Density: 0.06046227436278118
  • Unit Cell Volume: 926.1973782857227
  • Molar Volume: 9.960162470677838
  • Full Formula: K12 Mo8 O16 F20
  • Reduced Formula: K3Mo2O4F5
  • Formula Anonymous: A2B3C4D5
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -362.24037309
  • Final energy per atom: -6.468578090892857
  • 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.