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  1. Third-Parties
  2. MatprojStructure
  3. mp-559514

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-559514
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Nd', 'S', 'N', 'Cl']
  • Chemical System: Cl-N-Nd-S
  • Density: 5.03228947458085
  • Atomic Density: 0.0420094082653994
  • Unit Cell Volume: 523.6922134444836
  • Molar Volume: 14.335219201266568
  • Full Formula: Nd8 S6 N2 Cl6
  • Reduced Formula: Nd4S3NCl3
  • Formula Anonymous: AB3C3D4
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -143.85651732
  • Final energy per atom: -6.538932605454545
  • 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.