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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227540

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-1227540
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'H', 'Cl', 'O']
  • Chemical System: Al-Ca-Cl-H-O
  • Density: 2.0364344601288304
  • Atomic Density: 0.09612924879879146
  • Unit Cell Volume: 457.7170897496202
  • Molar Volume: 6.2646289607494685
  • Full Formula: Ca4 Al2 H20 Cl2 O16
  • Reduced Formula: Ca2AlH10ClO8
  • Formula Anonymous: ABC2D8E10
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -251.3124404
  • Final energy per atom: -5.711646372727273
  • 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.