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  1. Third-Parties
  2. MatprojStructure
  3. mp-601200

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-601200
  • 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: 152
  • Number of elements: 6
  • Element list: ['P', 'H', 'C', 'I', 'N', 'Cl']
  • Chemical System: C-Cl-H-I-N-P
  • Density: 1.5986058114671413
  • Atomic Density: 0.07716200789831716
  • Unit Cell Volume: 1969.8813462747512
  • Molar Volume: 7.804541281424246
  • Full Formula: P4 H60 C72 I4 N4 Cl8
  • Reduced Formula: PH15C18INCl2
  • Formula Anonymous: ABCD2E15F18
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -950.34515549
  • Final energy per atom: -6.252270759802632
  • 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.