Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-765995

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-765995
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 25
  • Number of elements: 3
  • Element list: ['Ba', 'W', 'O']
  • Chemical System: Ba-O-W
  • Density: 6.696076183727856
  • Atomic Density: 0.0659609214985815
  • Unit Cell Volume: 379.0122913995013
  • Molar Volume: 9.129861474311737
  • Full Formula: Ba1 W6 O18
  • Reduced Formula: Ba(WO3)6
  • Formula Anonymous: AB6C18
  • Spacegroup Number: 183
  • Spacegroup Symbol: P6mm
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -226.01145071
  • Final energy per atom: -9.0404580284
  • 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.