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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198848

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-1198848
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 392
  • Number of elements: 5
  • Element list: ['Cr', 'B', 'P', 'H', 'C']
  • Chemical System: B-C-Cr-H-P
  • Density: 0.8671499766571843
  • Atomic Density: 0.0897381869078308
  • Unit Cell Volume: 4368.262982654412
  • Molar Volume: 6.710789428123037
  • Full Formula: Cr8 B48 P16 H272 C48
  • Reduced Formula: CrB6P2(H17C3)2
  • Formula Anonymous: AB2C6D6E34
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1898.2797831
  • Final energy per atom: -4.8425504670918365
  • 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.