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  1. Third-Parties
  2. MatprojStructure
  3. mp-600238

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-600238
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 5
  • Element list: ['Nb', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-Nb-O
  • Density: 1.5718475153441587
  • Atomic Density: 0.07824228558847962
  • Unit Cell Volume: 792.4103895186936
  • Molar Volume: 7.696785331238711
  • Full Formula: Nb2 H24 C8 N2 O26
  • Reduced Formula: NbH12C4NO13
  • Formula Anonymous: ABC4D12E13
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -386.13619978
  • Final energy per atom: -6.228003222258065
  • 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.