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  1. Third-Parties
  2. MatprojStructure
  3. mp-10554

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-10554
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 3
  • Element list: ['Ca', 'Tl', 'N']
  • Chemical System: Ca-N-Tl
  • Density: 4.62535546395444
  • Atomic Density: 0.04112901282631278
  • Unit Cell Volume: 121.56868488711186
  • Molar Volume: 14.642074647965446
  • Full Formula: Ca3 Tl1 N1
  • Reduced Formula: Ca3TlN
  • Formula Anonymous: ABC3
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -20.22534663
  • Final energy per atom: -4.045069326
  • 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.