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  1. Third-Parties
  2. MatprojStructure
  3. mp-558968

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-558968
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 148
  • Number of elements: 6
  • Element list: ['Mn', 'P', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-Mn-O-P-S
  • Density: 1.9513926684521299
  • Atomic Density: 0.0617630767496389
  • Unit Cell Volume: 2396.253680818537
  • Molar Volume: 9.750389839565772
  • Full Formula: Mn8 P8 C48 S4 O32 F48
  • Reduced Formula: Mn2P2C12S(O2F3)4
  • Formula Anonymous: AB2C2D8E12F12
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -1008.59431615
  • Final energy per atom: -6.814826460472974
  • 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.