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  1. Third-Parties
  2. MatprojStructure
  3. mp-561126

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-561126
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Nd', 'Si', 'S', 'I']
  • Chemical System: I-Nd-S-Si
  • Density: 4.26505833031464
  • Atomic Density: 0.041221837945932975
  • Unit Cell Volume: 679.2516150474686
  • Molar Volume: 14.609102990261393
  • Full Formula: Nd6 Si4 S16 I2
  • Reduced Formula: Nd3Si2S8I
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -168.79145815
  • Final energy per atom: -6.0282663625
  • 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.