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  1. Third-Parties
  2. MatprojStructure
  3. mp-1095351

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-1095351
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Np', 'B', 'C']
  • Chemical System: B-C-Np
  • Density: 10.22198052549915
  • Atomic Density: 0.09098413546006502
  • Unit Cell Volume: 131.89112518706153
  • Molar Volume: 6.618891007260549
  • Full Formula: Np3 B6 C3
  • Reduced Formula: NpB2C
  • Formula Anonymous: ABC2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -109.43717059
  • Final energy per atom: -9.119764215833333
  • 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.