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  1. Third-Parties
  2. MatprojStructure
  3. mp-1245836

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-1245836
  • 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: 3
  • Number of elements: 3
  • Element list: ['Ca', 'Cu', 'N']
  • Chemical System: Ca-Cu-N
  • Density: 3.527478117058082
  • Atomic Density: 0.0541771062046336
  • Unit Cell Volume: 55.37394316833075
  • Molar Volume: 11.115656006530939
  • Full Formula: Ca1 Cu1 N1
  • Reduced Formula: CaCuN
  • Formula Anonymous: ABC
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -15.87857713
  • Final energy per atom: -5.292859043333333
  • 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.