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  1. Third-Parties
  2. MatprojStructure
  3. mp-23632

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-23632
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'N', 'Cl']
  • Chemical System: B-Ca-Cl-N
  • Density: 2.466042886168871
  • Atomic Density: 0.05769810437057425
  • Unit Cell Volume: 415.9582062845011
  • Molar Volume: 10.437328618843258
  • Full Formula: Ca8 B4 N8 Cl4
  • Reduced Formula: Ca2BN2Cl
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -158.89223044
  • Final energy per atom: -6.620509601666666
  • 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.