Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1191424

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-1191424
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Ca', 'B', 'H']
  • Chemical System: B-Ca-H
  • Density: 0.6243100269516209
  • Atomic Density: 0.05928099883190316
  • Unit Cell Volume: 371.11385491973687
  • Molar Volume: 10.158635783240335
  • Full Formula: Ca2 B4 H16
  • Reduced Formula: Ca(BH4)2
  • Formula Anonymous: AB2C8
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -77.797664
  • Final energy per atom: -3.5362574545454546
  • 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.