Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-850513

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-850513
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 5
  • Element list: ['H', 'Pt', 'C', 'N', 'O']
  • Chemical System: C-H-N-O-Pt
  • Density: 2.4329782443132753
  • Atomic Density: 0.09841809933394101
  • Unit Cell Volume: 670.6083580831648
  • Molar Volume: 6.118936253347427
  • Full Formula: H24 Pt2 C12 N12 O16
  • Reduced Formula: H12PtC6(N3O4)2
  • Formula Anonymous: AB6C6D8E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -439.35620341
  • Final energy per atom: -6.656912172878788
  • 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.