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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196394

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-1196394
  • 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: 140
  • Number of elements: 5
  • Element list: ['P', 'H', 'C', 'I', 'N']
  • Chemical System: C-H-I-N-P
  • Density: 2.6286462874569216
  • Atomic Density: 0.05249194004583876
  • Unit Cell Volume: 2667.0761240248416
  • Molar Volume: 11.472505597509155
  • Full Formula: P8 H76 C24 I28 N4
  • Reduced Formula: P2H19C6I7N
  • Formula Anonymous: AB2C6D7E19
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -642.56105616
  • Final energy per atom: -4.589721829714286
  • 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.