Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199114

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-1199114
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 5
  • Element list: ['Pu', 'P', 'H', 'C', 'O']
  • Chemical System: C-H-O-P-Pu
  • Density: 3.9542311481306234
  • Atomic Density: 0.09483005518705345
  • Unit Cell Volume: 759.2529589693806
  • Molar Volume: 6.350455821333492
  • Full Formula: Pu4 P8 H24 C4 O32
  • Reduced Formula: PuP2H6CO8
  • Formula Anonymous: ABC2D6E8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -512.59481072
  • Final energy per atom: -7.119372371111112
  • 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.