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  1. Third-Parties
  2. MatprojStructure
  3. mp-505489

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-505489
  • 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: 20
  • Number of elements: 3
  • Element list: ['Sc', 'B', 'Cl']
  • Chemical System: B-Cl-Sc
  • Density: 2.7745310833782484
  • Atomic Density: 0.044500633044943
  • Unit Cell Volume: 449.4318087520505
  • Molar Volume: 13.53270807163124
  • Full Formula: Sc7 B1 Cl12
  • Reduced Formula: Sc7BCl12
  • Formula Anonymous: AB7C12
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -117.34250187
  • Final energy per atom: -5.8671250935
  • 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.