Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1182538

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-1182538
  • 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: 48
  • Number of elements: 5
  • Element list: ['Ba', 'Sr', 'B', 'O', 'F']
  • Chemical System: B-Ba-F-O-Sr
  • Density: 4.713951336706119
  • Atomic Density: 0.06589869984426454
  • Unit Cell Volume: 728.3906983512005
  • Molar Volume: 9.138481903636729
  • Full Formula: Ba6 Sr8 B6 O18 F10
  • Reduced Formula: Ba3Sr4B3O9F5
  • Formula Anonymous: A3B3C4D5E9
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -341.66572055
  • Final energy per atom: -7.118035844791667
  • 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.