Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555493

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-555493
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 4
  • Element list: ['Re', 'S', 'N', 'Cl']
  • Chemical System: Cl-N-Re-S
  • Density: 2.9336135643844723
  • Atomic Density: 0.033629364440757245
  • Unit Cell Volume: 951.5493537313916
  • Molar Volume: 17.9073879633046
  • Full Formula: Re4 S4 N2 Cl22
  • Reduced Formula: Re2S2NCl11
  • Formula Anonymous: AB2C2D11
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -150.67900111999998
  • Final energy per atom: -4.708718784999999
  • 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.