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  1. Third-Parties
  2. MatprojStructure
  3. mp-554056

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-554056
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'Br', 'O']
  • Chemical System: B-Br-Ca-O
  • Density: 2.8606852824226094
  • Atomic Density: 0.08178128723579785
  • Unit Cell Volume: 831.4860562653823
  • Molar Volume: 7.3637148100109
  • Full Formula: Ca8 B20 Br4 O36
  • Reduced Formula: Ca2B5BrO9
  • Formula Anonymous: AB2C5D9
  • Spacegroup Number: 34
  • Spacegroup Symbol: Pnn2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -538.81012522
  • Final energy per atom: -7.923678312058824
  • 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.