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  1. Third-Parties
  2. MatprojStructure
  3. mp-558523

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-558523
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['P', 'Au', 'Cl', 'F']
  • Chemical System: Au-Cl-F-P
  • Density: 4.052757935273145
  • Atomic Density: 0.04570627660118528
  • Unit Cell Volume: 525.0919957758629
  • Molar Volume: 13.175741293798216
  • Full Formula: P4 Au4 Cl4 F12
  • Reduced Formula: PAuClF3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -114.01024864
  • Final energy per atom: -4.750427026666666
  • 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.