Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1198926

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-1198926
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 248
  • Number of elements: 6
  • Element list: ['Re', 'H', 'C', 'S', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-Re-S
  • Density: 2.2203171893955416
  • Atomic Density: 0.06607861456164282
  • Unit Cell Volume: 3753.105322277119
  • Molar Volume: 9.113600216878217
  • Full Formula: Re8 H96 C24 S24 N48 Cl48
  • Reduced Formula: ReH12C3S3(NCl)6
  • Formula Anonymous: AB3C3D6E6F12
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1383.39971652
  • Final energy per atom: -5.578224663387097
  • 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.