Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555254

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-555254
  • 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: 28
  • Number of elements: 5
  • Element list: ['Mo', 'C', 'S', 'Cl', 'O']
  • Chemical System: C-Cl-Mo-O-S
  • Density: 2.0587527327613198
  • Atomic Density: 0.03771100435374912
  • Unit Cell Volume: 742.4888432391041
  • Molar Volume: 15.96918688112664
  • Full Formula: Mo2 C6 S4 Cl14 O2
  • Reduced Formula: MoC3S2Cl7O
  • Formula Anonymous: ABC2D3E7
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -151.43852379999998
  • Final energy per atom: -5.408518707142856
  • 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.