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  1. Third-Parties
  2. MatprojStructure
  3. mp-654299

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-654299
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Fe', 'C', 'S', 'O']
  • Chemical System: C-Fe-O-S
  • Density: 2.0700282244134907
  • Atomic Density: 0.05986610494647548
  • Unit Cell Volume: 801.7892602653102
  • Molar Volume: 10.059349552445777
  • Full Formula: Fe6 C18 S4 O20
  • Reduced Formula: Fe3C9(SO5)2
  • Formula Anonymous: A2B3C9D10
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -360.32875695
  • Final energy per atom: -7.506849103125
  • 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.