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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227257

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-1227257
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 2
  • Element list: ['Ca', 'C']
  • Chemical System: C-Ca
  • Density: 2.0555081533783293
  • Atomic Density: 0.057934517814128055
  • Unit Cell Volume: 51.78260065311897
  • Molar Volume: 10.39473700173168
  • Full Formula: Ca1 C2
  • Reduced Formula: CaC2
  • Formula Anonymous: AB2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -20.29617863
  • Final energy per atom: -6.765392876666667
  • 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.