Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1219029

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-1219029
  • 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: 84
  • Number of elements: 5
  • Element list: ['Sr', 'P', 'Br', 'O', 'F']
  • Chemical System: Br-F-O-P-Sr
  • Density: 4.109200031390604
  • Atomic Density: 0.06597375723125763
  • Unit Cell Volume: 1273.233532926661
  • Molar Volume: 9.128085185281483
  • Full Formula: Sr20 P12 Br3 O48 F1
  • Reduced Formula: Sr20P12Br3O48F
  • Formula Anonymous: AB3C12D20E48
  • Spacegroup Number: 147
  • Spacegroup Symbol: P-3
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -621.89219167
  • Final energy per atom: -7.403478472261905
  • 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.