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  1. Third-Parties
  2. MatprojStructure
  3. mp-1211951

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-1211951
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['K', 'Mo', 'C', 'Se', 'N']
  • Chemical System: C-K-Mo-N-Se
  • Density: 3.9349804000503865
  • Atomic Density: 0.0452808798539473
  • Unit Cell Volume: 662.5312956984159
  • Molar Volume: 13.299522402003477
  • Full Formula: K6 Mo6 C6 Se8 N4
  • Reduced Formula: K3Mo3C3(Se2N)2
  • Formula Anonymous: A2B3C3D3E4
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -207.83952001
  • Final energy per atom: -6.927984000333334
  • 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.