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  1. Third-Parties
  2. MatprojStructure
  3. mp-1006594

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-1006594
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 75
  • Number of elements: 3
  • Element list: ['Ta', 'B', 'C']
  • Chemical System: B-C-Ta
  • Density: 13.293298928281223
  • Atomic Density: 0.08604586763894843
  • Unit Cell Volume: 871.6281450575024
  • Molar Volume: 6.99875650655197
  • Full Formula: Ta36 B4 C35
  • Reduced Formula: Ta36B4C35
  • Formula Anonymous: A4B35C36
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -812.85819543
  • Final energy per atom: -10.8381092724
  • 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.