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  1. Third-Parties
  2. MatprojStructure
  3. mp-684827

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-684827
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 5
  • Element list: ['Cs', 'Nb', 'Ni', 'O', 'F']
  • Chemical System: Cs-F-Nb-Ni-O
  • Density: 4.349066737505848
  • Atomic Density: 0.06005545049134564
  • Unit Cell Volume: 299.72300353643857
  • Molar Volume: 10.027633979480061
  • Full Formula: Cs2 Nb2 Ni2 O4 F8
  • Reduced Formula: CsNbNi(OF2)2
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -120.52068458
  • Final energy per atom: -6.695593587777777
  • 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.