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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195932

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-1195932
  • 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: 84
  • Number of elements: 4
  • Element list: ['Sc', 'H', 'N', 'F']
  • Chemical System: F-H-N-Sc
  • Density: 1.905926429542342
  • Atomic Density: 0.09817287409213755
  • Unit Cell Volume: 855.6335013800658
  • Molar Volume: 6.134220695574298
  • Full Formula: Sc6 H40 N10 F28
  • Reduced Formula: Sc3H20N5F14
  • Formula Anonymous: A3B5C14D20
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -476.59687238999993
  • Final energy per atom: -5.673772290357142
  • 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.