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  1. Third-Parties
  2. MatprojStructure
  3. mp-680210

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-680210
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 144
  • Number of elements: 3
  • Element list: ['Ba', 'W', 'N']
  • Chemical System: Ba-N-W
  • Density: 6.0860909414558435
  • Atomic Density: 0.044981416018001645
  • Unit Cell Volume: 3201.3220735952586
  • Molar Volume: 13.388063989781754
  • Full Formula: Ba54 W18 N72
  • Reduced Formula: Ba3WN4
  • Formula Anonymous: AB3C4
  • Spacegroup Number: 159
  • Spacegroup Symbol: P31c
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -1092.22242412
  • Final energy per atom: -7.5848779452777775
  • 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.