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  1. Third-Parties
  2. MatprojStructure
  3. mp-28554

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-28554
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Ca', 'As', 'I']
  • Chemical System: As-Ca-I
  • Density: 3.709854253252261
  • Atomic Density: 0.03169175191868117
  • Unit Cell Volume: 126.21580562235
  • Molar Volume: 19.00223368986478
  • Full Formula: Ca2 As1 I1
  • Reduced Formula: Ca2AsI
  • Formula Anonymous: ABC2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -16.20362713
  • Final energy per atom: -4.0509067825
  • 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.