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  1. Third-Parties
  2. MatprojStructure
  3. mp-704608

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-704608
  • 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: 152
  • Number of elements: 5
  • Element list: ['Mo', 'C', 'S', 'Cl', 'O']
  • Chemical System: C-Cl-Mo-O-S
  • Density: 2.2867346761842153
  • Atomic Density: 0.03855893673081964
  • Unit Cell Volume: 3942.0174124902264
  • Molar Volume: 15.618015616044161
  • Full Formula: Mo16 C24 S16 Cl80 O16
  • Reduced Formula: Mo2C3S2(Cl5O)2
  • Formula Anonymous: A2B2C2D3E10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -832.77615625
  • Final energy per atom: -5.4787905016447365
  • 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.