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  1. Third-Parties
  2. MatprojStructure
  3. mp-1191340

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-1191340
  • Created at: Sept. 4, 2022, 2:44 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: 0.9999593156454127
  • Atomic Density: 0.09495056056070683
  • Unit Cell Volume: 231.69952731278775
  • Molar Volume: 6.342396215923056
  • Full Formula: Ca2 B4 H16
  • Reduced Formula: Ca(BH4)2
  • Formula Anonymous: AB2C8
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -95.16254699
  • Final energy per atom: -4.325570317727273
  • 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.