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  1. Third-Parties
  2. MatprojStructure
  3. mp-1029773

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-1029773
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Ca', 'Ta', 'N']
  • Chemical System: Ca-N-Ta
  • Density: 5.247741841104743
  • Atomic Density: 0.06255388976522844
  • Unit Cell Volume: 383.66918652180726
  • Molar Volume: 9.627124360454243
  • Full Formula: Ca8 Ta4 N12
  • Reduced Formula: Ca2TaN3
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -195.63967627
  • Final energy per atom: -8.151653177916666
  • 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.