Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559779

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-559779
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 4
  • Element list: ['Nd', 'Si', 'S', 'Cl']
  • Chemical System: Cl-Nd-S-Si
  • Density: 4.210422669426626
  • Atomic Density: 0.04050120021209321
  • Unit Cell Volume: 2172.775116272336
  • Molar Volume: 14.869042715928837
  • Full Formula: Nd24 Si8 S48 Cl8
  • Reduced Formula: Nd3SiS6Cl
  • Formula Anonymous: ABC3D6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -553.44683609
  • Final energy per atom: -6.289168591931818
  • 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.