Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-720842

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-720842
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 6
  • Element list: ['Ba', 'H', 'Pt', 'C', 'N', 'O']
  • Chemical System: Ba-C-H-N-O-Pt
  • Density: 3.0780969302371015
  • Atomic Density: 0.08019167549336714
  • Unit Cell Volume: 548.6853807367992
  • Molar Volume: 7.509683172161811
  • Full Formula: Ba2 H16 Pt2 C8 N8 O8
  • Reduced Formula: BaH8PtC4(NO)4
  • Formula Anonymous: ABC4D4E4F8
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -286.96891448
  • Final energy per atom: -6.522020783636364
  • 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.