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  1. Third-Parties
  2. MatprojStructure
  3. mp-605052

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-605052
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['P', 'H', 'W', 'C', 'O']
  • Chemical System: C-H-O-P-W
  • Density: 2.448243698207755
  • Atomic Density: 0.06179446415800941
  • Unit Cell Volume: 970.9607618989795
  • Molar Volume: 9.745437300987499
  • Full Formula: P4 H12 W4 C20 O20
  • Reduced Formula: PH3W(CO)5
  • Formula Anonymous: ABC3D5E5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -435.78326755
  • Final energy per atom: -7.263054459166667
  • 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.