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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214087

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-1214087
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Ca', 'As', 'I']
  • Chemical System: As-Ca-I
  • Density: 3.8880589730025763
  • Atomic Density: 0.028461519224112893
  • Unit Cell Volume: 983.7844487330849
  • Molar Volume: 21.15888724203443
  • Full Formula: Ca12 As4 I12
  • Reduced Formula: Ca3AsI3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 214
  • Spacegroup Symbol: I4_132
  • Crystal System: cubic
  • Pointgroup: 432

Thermodynamics:

  • Final energy: -108.24615553
  • Final energy per atom: -3.8659341260714286
  • 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.