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  1. Third-Parties
  2. MatprojStructure
  3. mp-1004530

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-1004530
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 5
  • Element list: ['Cs', 'B', 'Pb', 'I', 'F']
  • Chemical System: B-Cs-F-I-Pb
  • Density: 4.29204655446947
  • Atomic Density: 0.034173539297364636
  • Unit Cell Volume: 263.361658904732
  • Molar Volume: 17.622233119015597
  • Full Formula: Cs1 B1 Pb1 I2 F4
  • Reduced Formula: CsBPb(IF2)2
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -44.07815158
  • Final energy per atom: -4.897572397777777
  • 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.