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  1. Third-Parties
  2. MatprojStructure
  3. mp-1104951

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-1104951
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 3
  • Element list: ['Ca', 'Ni', 'H']
  • Chemical System: Ca-H-Ni
  • Density: 6.675498110542458
  • Atomic Density: 0.07822360006423795
  • Unit Cell Volume: 166.19025446699305
  • Molar Volume: 7.6986238872342385
  • Full Formula: Ca2 Ni10 H1
  • Reduced Formula: Ca2Ni10H
  • Formula Anonymous: AB2C10
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -66.6669662
  • Final energy per atom: -5.12822816923077
  • 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.