Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202231

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-1202231
  • 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: 80
  • Number of elements: 3
  • Element list: ['Ca', 'B', 'O']
  • Chemical System: B-Ca-O
  • Density: 2.41772019964215
  • Atomic Density: 0.08509477039122897
  • Unit Cell Volume: 940.1282785322128
  • Molar Volume: 7.076981032221839
  • Full Formula: Ca8 B20 O52
  • Reduced Formula: Ca2B5O13
  • Formula Anonymous: A2B5C13
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -587.08119521
  • Final energy per atom: -7.338514940125
  • 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.