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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194979

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-1194979
  • 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: 70
  • Number of elements: 6
  • Element list: ['K', 'Nb', 'H', 'C', 'Cl', 'O']
  • Chemical System: C-Cl-H-K-Nb-O
  • Density: 2.1963879553496595
  • Atomic Density: 0.060218744580976105
  • Unit Cell Volume: 1162.428750168829
  • Molar Volume: 10.000442224267946
  • Full Formula: K4 Nb6 H22 C10 Cl12 O16
  • Reduced Formula: K2Nb3H11C5(Cl3O4)2
  • Formula Anonymous: A2B3C5D6E8F11
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -422.13246024
  • Final energy per atom: -6.0304637177142855
  • 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.