Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1004528

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-1004528
  • 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: 17
  • Number of elements: 4
  • Element list: ['Cs', 'B', 'Pb', 'F']
  • Chemical System: B-Cs-F-Pb
  • Density: 3.0684580338604057
  • Atomic Density: 0.05231100324598229
  • Unit Cell Volume: 324.9794296634078
  • Molar Volume: 11.512187467868007
  • Full Formula: Cs1 B3 Pb1 F12
  • Reduced Formula: CsB3PbF12
  • Formula Anonymous: ABC3D12
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -100.99906588
  • Final energy per atom: -5.941121522352941
  • 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.