Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200951

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-1200951
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Cs', 'Bi', 'P', 'S']
  • Chemical System: Bi-Cs-P-S
  • Density: 3.4855553709976315
  • Atomic Density: 0.032433335417124676
  • Unit Cell Volume: 2466.5979915762937
  • Molar Volume: 18.56775037950717
  • Full Formula: Cs12 Bi8 P12 S48
  • Reduced Formula: Cs3Bi2(PS4)3
  • Formula Anonymous: A2B3C3D12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -380.65433709
  • Final energy per atom: -4.7581792136250005
  • 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.