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  1. Third-Parties
  2. MatprojStructure
  3. mp-720230

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-720230
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'Nd', 'P', 'O', 'F']
  • Chemical System: Ba-F-Na-Nd-O-P
  • Density: 4.49425950459865
  • Atomic Density: 0.06852624050757998
  • Unit Cell Volume: 1225.8077982653724
  • Molar Volume: 8.788079887928282
  • Full Formula: Ba8 Na6 Nd6 P12 O48 F4
  • Reduced Formula: Ba4Na3Nd3P6(O12F)2
  • Formula Anonymous: A2B3C3D4E6F24
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -638.06719585
  • Final energy per atom: -7.596038045833333
  • 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.