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  1. Third-Parties
  2. MatprojStructure
  3. mp-1078107

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-1078107
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 3
  • Element list: ['Ca', 'Ni', 'H']
  • Chemical System: Ca-H-Ni
  • Density: 6.520648352791654
  • Atomic Density: 0.08216273205783405
  • Unit Cell Volume: 85.19677747659031
  • Molar Volume: 7.3295283751774924
  • Full Formula: Ca1 Ni5 H1
  • Reduced Formula: CaNi5H
  • Formula Anonymous: ABC5
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -35.29911518
  • Final energy per atom: -5.0427307400000005
  • 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.