Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-601227

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-601227
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 128
  • Number of elements: 6
  • Element list: ['H', 'W', 'C', 'S', 'Cl', 'O']
  • Chemical System: C-Cl-H-O-S-W
  • Density: 2.6576656622067625
  • Atomic Density: 0.0498756246956001
  • Unit Cell Volume: 2566.3838955643564
  • Molar Volume: 12.074316455691948
  • Full Formula: H48 W12 C16 S8 Cl36 O8
  • Reduced Formula: H12W3C4S2Cl9O2
  • Formula Anonymous: A2B2C3D4E9F12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -672.12351608
  • Final energy per atom: -5.250964969375
  • 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.