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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214193

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-1214193
  • 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: 99
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'H']
  • Chemical System: Al-Ca-H
  • Density: 1.1798704693892619
  • Atomic Density: 0.07654778400568772
  • Unit Cell Volume: 1293.3098101526232
  • Molar Volume: 7.867165376795934
  • Full Formula: Ca9 Al18 H72
  • Reduced Formula: Ca(AlH4)2
  • Formula Anonymous: AB2C8
  • Spacegroup Number: 147
  • Spacegroup Symbol: P-3
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -357.79652035
  • Final energy per atom: -3.614106266161616
  • 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.