Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-557994

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-557994
  • 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: 62
  • Number of elements: 4
  • Element list: ['Ba', 'Sc', 'B', 'O']
  • Chemical System: B-Ba-O-Sc
  • Density: 3.642753740850515
  • Atomic Density: 0.0807447367419485
  • Unit Cell Volume: 767.8519059161135
  • Molar Volume: 7.45824558106631
  • Full Formula: Ba6 Sc2 B18 O36
  • Reduced Formula: Ba3Sc(BO2)9
  • Formula Anonymous: AB3C9D18
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -515.82817586
  • Final energy per atom: -8.319809288064516
  • 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.