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  1. Third-Parties
  2. MatprojStructure
  3. mp-686328

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-686328
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 4
  • Element list: ['Ba', 'Fe', 'Cu', 'S']
  • Chemical System: Ba-Cu-Fe-S
  • Density: 4.781971026077827
  • Atomic Density: 0.05268061291123607
  • Unit Cell Volume: 1100.9742824694695
  • Molar Volume: 11.431417417536458
  • Full Formula: Ba6 Fe14 Cu11 S27
  • Reduced Formula: Ba6Fe14Cu11S27
  • Formula Anonymous: A6B11C14D27
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -338.60537591
  • Final energy per atom: -5.8380237225862075
  • 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.