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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217552

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-1217552
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 74
  • Number of elements: 4
  • Element list: ['Ti', 'Cr', 'B', 'Ru']
  • Chemical System: B-Cr-Ru-Ti
  • Density: 8.784533650003683
  • Atomic Density: 0.08006647076067155
  • Unit Cell Volume: 924.2320698909663
  • Molar Volume: 7.521426513229131
  • Full Formula: Ti16 Cr6 B16 Ru36
  • Reduced Formula: Ti8Cr3(B4Ru9)2
  • Formula Anonymous: A3B8C8D18
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -663.86778251
  • Final energy per atom: -8.971186250135135
  • 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.