Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-643086

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-643086
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 144
  • Number of elements: 5
  • Element list: ['Mo', 'P', 'C', 'S', 'O']
  • Chemical System: C-Mo-O-P-S
  • Density: 1.9783922657948403
  • Atomic Density: 0.04702126009770636
  • Unit Cell Volume: 3062.444513413288
  • Molar Volume: 12.807272173239255
  • Full Formula: Mo8 P32 C40 S24 O40
  • Reduced Formula: MoP4C5S3O5
  • Formula Anonymous: AB3C4D5E5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1020.12312666
  • Final energy per atom: -7.084188379583334
  • 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.