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  1. Third-Parties
  2. MatprojStructure
  3. mp-1025034

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-1025034
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 4
  • Element list: ['Th', 'Ni', 'B', 'C']
  • Chemical System: B-C-Ni-Th
  • Density: 9.20323202663418
  • Atomic Density: 0.08681174505024909
  • Unit Cell Volume: 69.1150718894895
  • Molar Volume: 6.937011525933749
  • Full Formula: Th1 Ni2 B2 C1
  • Reduced Formula: ThNi2B2C
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -44.52166692
  • Final energy per atom: -7.42027782
  • 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.