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  1. Third-Parties
  2. MatprojStructure
  3. mp-705039

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-705039
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 5
  • Element list: ['K', 'Cr', 'C', 'N', 'O']
  • Chemical System: C-Cr-K-N-O
  • Density: 1.7240301178438482
  • Atomic Density: 0.05043280254376802
  • Unit Cell Volume: 1269.0153386668867
  • Molar Volume: 11.940920306329785
  • Full Formula: K12 Cr4 C20 N24 O4
  • Reduced Formula: K3CrC5N6O
  • Formula Anonymous: ABC3D5E6
  • Spacegroup Number: 30
  • Spacegroup Symbol: Pnc2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -475.22186867
  • Final energy per atom: -7.42534169796875
  • 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.