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  1. Third-Parties
  2. MatprojStructure
  3. mp-1211666

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-1211666
  • 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: 68
  • Number of elements: 5
  • Element list: ['Nd', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-Nd-O-S
  • Density: 1.7241764395462433
  • Atomic Density: 0.04800229025954606
  • Unit Cell Volume: 1416.5990754259285
  • Molar Volume: 12.54552798926588
  • Full Formula: Nd2 C6 S6 O36 F18
  • Reduced Formula: NdC3S3(O2F)9
  • Formula Anonymous: AB3C3D9E18
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -373.89089504
  • Final energy per atom: -5.498395515294117
  • 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.