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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204596

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-1204596
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 6
  • Element list: ['Ba', 'P', 'H', 'C', 'N', 'O']
  • Chemical System: Ba-C-H-N-O-P
  • Density: 2.5143465911016536
  • Atomic Density: 0.09412151290168075
  • Unit Cell Volume: 573.7264344274656
  • Molar Volume: 6.398261751583533
  • Full Formula: Ba2 P6 H20 C6 N2 O18
  • Reduced Formula: BaP3H10C3NO9
  • Formula Anonymous: ABC3D3E9F10
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -344.01094537
  • Final energy per atom: -6.3705730624074075
  • 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.