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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217099

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-1217099
  • 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: 16
  • Number of elements: 4
  • Element list: ['Ti', 'Al', 'C', 'N']
  • Chemical System: Al-C-N-Ti
  • Density: 4.202625023494562
  • Atomic Density: 0.07431565927174702
  • Unit Cell Volume: 215.29782762867592
  • Molar Volume: 8.103461395638147
  • Full Formula: Ti8 Al4 C1 N3
  • Reduced Formula: Ti8Al4CN3
  • Formula Anonymous: AB3C4D8
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -130.26507743
  • Final energy per atom: -8.141567339375
  • 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.