Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203209

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-1203209
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 136
  • Number of elements: 4
  • Element list: ['Cs', 'B', 'As', 'F']
  • Chemical System: As-B-Cs-F
  • Density: 2.786167212761616
  • Atomic Density: 0.060345988390238005
  • Unit Cell Volume: 2253.670933692095
  • Molar Volume: 9.979355580451779
  • Full Formula: Cs12 B48 As4 F72
  • Reduced Formula: Cs3B12AsF18
  • Formula Anonymous: AB3C12D18
  • Spacegroup Number: 206
  • Spacegroup Symbol: Ia-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -795.90292561
  • Final energy per atom: -5.852227394191177
  • 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.