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  1. Third-Parties
  2. MatprojStructure
  3. mp-12892

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-12892
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 2
  • Element list: ['Ca', 'Si']
  • Chemical System: Ca-Si
  • Density: 2.6035287158997926
  • Atomic Density: 0.048869545881834196
  • Unit Cell Volume: 61.38792464439824
  • Molar Volume: 12.322890772427973
  • Full Formula: Ca1 Si2
  • Reduced Formula: CaSi2
  • Formula Anonymous: AB2
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -13.61700168
  • Final energy per atom: -4.53900056
  • 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.