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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246246

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-1246246
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 3
  • Element list: ['Ca', 'Cu', 'N']
  • Chemical System: Ca-Cu-N
  • Density: 3.1948173602268772
  • Atomic Density: 0.05518414137477252
  • Unit Cell Volume: 797.3305174974533
  • Molar Volume: 10.912810474121152
  • Full Formula: Ca20 Cu8 N16
  • Reduced Formula: Ca5(CuN2)2
  • Formula Anonymous: A2B4C5
  • Spacegroup Number: 130
  • Spacegroup Symbol: P4/ncc1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -241.24989119
  • Final energy per atom: -5.4829520725
  • 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.