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  1. Third-Parties
  2. MatprojStructure
  3. mp-557398

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-557398
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 5
  • Element list: ['Ca', 'Fe', 'Sb', 'As', 'O']
  • Chemical System: As-Ca-Fe-O-Sb
  • Density: 4.313158318539214
  • Atomic Density: 0.06500084631791894
  • Unit Cell Volume: 1476.903847227839
  • Molar Volume: 9.26471130936623
  • Full Formula: Ca8 Fe8 Sb8 As16 O56
  • Reduced Formula: CaFeSbAs2O7
  • Formula Anonymous: ABCD2E7
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -648.3357096
  • Final energy per atom: -6.753496975
  • 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.