Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1234346

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-1234346
  • Created at: Sept. 4, 2022, 2:46 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', 'Co', 'O', 'F']
  • Chemical System: Ca-Co-F-O
  • Density: 3.937197303315044
  • Atomic Density: 0.0731729801417794
  • Unit Cell Volume: 259.6586877175939
  • Molar Volume: 8.230006142064388
  • Full Formula: Ca1 Co6 O2 F10
  • Reduced Formula: CaCo6(OF5)2
  • Formula Anonymous: AB2C6D10
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -114.18100321
  • Final energy per atom: -6.009526484736842
  • 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.