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  1. Third-Parties
  2. MatprojStructure
  3. mp-555620

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-555620
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 94
  • Number of elements: 4
  • Element list: ['Ba', 'Nb', 'P', 'O']
  • Chemical System: Ba-Nb-O-P
  • Density: 3.7070490481007408
  • Atomic Density: 0.06988007568191038
  • Unit Cell Volume: 1345.1616799598496
  • Molar Volume: 8.61782232093222
  • Full Formula: Ba2 Nb14 P12 O66
  • Reduced Formula: BaNb7(P2O11)3
  • Formula Anonymous: AB6C7D33
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -816.1812454399999
  • Final energy per atom: -8.68277920680851
  • 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.