Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1233764

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-1233764
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 4
  • Element list: ['Ca', 'Mn', 'O', 'F']
  • Chemical System: Ca-F-Mn-O
  • Density: 3.8486296254573173
  • Atomic Density: 0.07557384136671541
  • Unit Cell Volume: 251.4097425298811
  • Molar Volume: 7.968551883948962
  • Full Formula: Ca1 Mn6 O5 F7
  • Reduced Formula: CaMn6O5F7
  • Formula Anonymous: AB5C6D7
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -143.4028388
  • Final energy per atom: -7.547517831578948
  • 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.