Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228111

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-1228111
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 35
  • Number of elements: 5
  • Element list: ['Ba', 'Nb', 'Fe', 'P', 'O']
  • Chemical System: Ba-Fe-Nb-O-P
  • Density: 3.2896002760759395
  • Atomic Density: 0.069015058248986
  • Unit Cell Volume: 507.1357018019214
  • Molar Volume: 8.725835944778733
  • Full Formula: Ba1 Nb2 Fe2 P6 O24
  • Reduced Formula: BaNb2Fe2(PO4)6
  • Formula Anonymous: AB2C2D6E24
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -286.24346843
  • Final energy per atom: -8.178384812285714
  • 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.