Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-12146

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-12146
  • 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: 88
  • Number of elements: 3
  • Element list: ['Ca', 'B', 'F']
  • Chemical System: B-Ca-F
  • Density: 2.4492054222586095
  • Atomic Density: 0.07592595085339089
  • Unit Cell Volume: 1159.024009721307
  • Molar Volume: 7.9315974213196805
  • Full Formula: Ca8 B16 F64
  • Reduced Formula: CaB2F8
  • Formula Anonymous: AB2C8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -555.1207196
  • Final energy per atom: -6.308189995454546
  • 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.