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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195191

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-1195191
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 124
  • Number of elements: 7
  • Element list: ['Mo', 'H', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-Mo-N-O-S
  • Density: 1.456307580180515
  • Atomic Density: 0.0790564611163521
  • Unit Cell Volume: 1568.4992503965213
  • Molar Volume: 7.617518764388982
  • Full Formula: Mo4 H66 C26 S4 N8 Cl6 O10
  • Reduced Formula: Mo2H33C13S2N4Cl3O5
  • Formula Anonymous: A2B2C3D4E5F13G33
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -702.58760325
  • Final energy per atom: -5.666029058467742
  • 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.