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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214597

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-1214597
  • 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: 64
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'W', 'N']
  • Chemical System: Ba-Ca-N-W
  • Density: 5.320483727141021
  • Atomic Density: 0.05604585711366704
  • Unit Cell Volume: 1141.9220491213312
  • Molar Volume: 10.745023932431705
  • Full Formula: Ba8 Ca16 W8 N32
  • Reduced Formula: BaCa2WN4
  • Formula Anonymous: ABC2D4
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -495.46468867
  • Final energy per atom: -7.74163576046875
  • 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.