Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203951

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-1203951
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 140
  • Number of elements: 6
  • Element list: ['Mo', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-Mo-N-O
  • Density: 1.7895553124339918
  • Atomic Density: 0.08504106995518596
  • Unit Cell Volume: 1646.2633886635683
  • Molar Volume: 7.081449896118999
  • Full Formula: Mo8 H72 C24 N4 Cl4 O28
  • Reduced Formula: Mo2H18C6NClO7
  • Formula Anonymous: ABC2D6E7F18
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -827.2419971900001
  • Final energy per atom: -5.9088714085000005
  • 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.