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  1. Third-Parties
  2. MatprojStructure
  3. mp-1245874

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-1245874
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Ca', 'B', 'N']
  • Chemical System: B-Ca-N
  • Density: 3.095444238742837
  • Atomic Density: 0.09207577450239515
  • Unit Cell Volume: 238.93364045965984
  • Molar Volume: 6.540418250669557
  • Full Formula: Ca6 B6 N10
  • Reduced Formula: Ca3B3N5
  • Formula Anonymous: A3B3C5
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -160.08340636000003
  • Final energy per atom: -7.276518470909092
  • 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.