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  1. Third-Parties
  2. MatprojStructure
  3. mp-570703

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-570703
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'Cl']
  • Chemical System: Al-Ca-Cl
  • Density: 1.8495466120991821
  • Atomic Density: 0.0324415832656202
  • Unit Cell Volume: 1356.2839902030544
  • Molar Volume: 18.56302977167558
  • Full Formula: Ca4 Al8 Cl32
  • Reduced Formula: Ca(AlCl4)2
  • Formula Anonymous: AB2C8
  • Spacegroup Number: 142
  • Spacegroup Symbol: I4_1/acd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -195.09482306
  • Final energy per atom: -4.4339732513636365
  • 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.