Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-696618

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-696618
  • 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: 26
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'H', 'O']
  • Chemical System: B-Ca-H-O
  • Density: 2.4510994676413373
  • Atomic Density: 0.11865049241144963
  • Unit Cell Volume: 219.13099112845342
  • Molar Volume: 5.075529513284068
  • Full Formula: Ca2 B4 H8 O12
  • Reduced Formula: CaB2(H2O3)2
  • Formula Anonymous: AB2C4D6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -176.03870682
  • Final energy per atom: -6.770719493076923
  • 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.