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  1. Third-Parties
  2. MatprojStructure
  3. mp-1183572

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-1183572
  • 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: 2
  • Number of elements: 2
  • Element list: ['Ca', 'I']
  • Chemical System: Ca-I
  • Density: 4.068657795996525
  • Atomic Density: 0.029346828993761814
  • Unit Cell Volume: 68.1504635620133
  • Molar Volume: 20.520584221484754
  • Full Formula: Ca1 I1
  • Reduced Formula: CaI
  • Formula Anonymous: AB
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -5.9104166
  • Final energy per atom: -2.9552083
  • 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.