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  1. Third-Parties
  2. MatprojStructure
  3. mp-679979

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-679979
  • 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: 46
  • Number of elements: 4
  • Element list: ['La', 'B', 'C', 'I']
  • Chemical System: B-C-I-La
  • Density: 5.899763221182815
  • Atomic Density: 0.04108106429063186
  • Unit Cell Volume: 1119.737299758562
  • Molar Volume: 14.65916442036603
  • Full Formula: La18 B6 C12 I10
  • Reduced Formula: La9B3C6I5
  • Formula Anonymous: A3B5C6D9
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -294.8914237
  • Final energy per atom: -6.410683123913044
  • 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.