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  1. Third-Parties
  2. MatprojStructure
  3. mp-30001

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-30001
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 3
  • Element list: ['Ba', 'Nb', 'N']
  • Chemical System: Ba-N-Nb
  • Density: 5.543816440321997
  • Atomic Density: 0.04561049667796204
  • Unit Cell Volume: 1753.9822152091185
  • Molar Volume: 13.203409738157406
  • Full Formula: Ba32 Nb10 N38
  • Reduced Formula: Ba16Nb5N19
  • Formula Anonymous: A5B16C19
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -560.69803122
  • Final energy per atom: -7.0087253902499995
  • 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.