Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-685353

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-685353
  • 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: 164
  • Number of elements: 3
  • Element list: ['Bi', 'P', 'O']
  • Chemical System: Bi-O-P
  • Density: 8.562078142737068
  • Atomic Density: 0.05928890606826851
  • Unit Cell Volume: 2766.116140027299
  • Molar Volume: 10.15728094740992
  • Full Formula: Bi60 P4 O100
  • Reduced Formula: Bi15PO25
  • Formula Anonymous: AB15C25
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -1036.94975475
  • Final energy per atom: -6.3228643582317074
  • 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.