Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1233495

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-1233495
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 4
  • Element list: ['Ca', 'Fe', 'O', 'F']
  • Chemical System: Ca-F-Fe-O
  • Density: 3.7822166199124583
  • Atomic Density: 0.07320922776346571
  • Unit Cell Volume: 259.5301245546227
  • Molar Volume: 8.225931271201421
  • Full Formula: Ca1 Fe6 O4 F8
  • Reduced Formula: CaFe6(OF2)4
  • Formula Anonymous: AB4C6D8
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -131.8029382
  • Final energy per atom: -6.936996747368421
  • 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.