Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1040864

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-1040864
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 45
  • Number of elements: 3
  • Element list: ['Ba', 'Mo', 'F']
  • Chemical System: Ba-F-Mo
  • Density: 4.111024963694305
  • Atomic Density: 0.054973875655149745
  • Unit Cell Volume: 818.5706294801605
  • Molar Volume: 10.954550117180737
  • Full Formula: Ba6 Mo6 F33
  • Reduced Formula: Ba2Mo2F11
  • Formula Anonymous: A2B2C11
  • Spacegroup Number: 145
  • Spacegroup Symbol: P3_2
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -284.20859229
  • Final energy per atom: -6.315746495333333
  • 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.