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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194742

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-1194742
  • 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: 36
  • Number of elements: 5
  • Element list: ['Ba', 'B', 'Pb', 'Br', 'O']
  • Chemical System: B-Ba-Br-O-Pb
  • Density: 5.6918209160163995
  • Atomic Density: 0.05698511696257613
  • Unit Cell Volume: 631.74389944031
  • Molar Volume: 10.567918574168978
  • Full Formula: Ba6 B6 Pb4 Br2 O18
  • Reduced Formula: Ba3B3Pb2BrO9
  • Formula Anonymous: AB2C3D3E9
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -257.28670827
  • Final energy per atom: -7.146853007500001
  • 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.