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  1. Third-Parties
  2. MatprojStructure
  3. mp-738707

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-738707
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 116
  • Number of elements: 7
  • Element list: ['Si', 'P', 'H', 'C', 'I', 'N', 'Cl']
  • Chemical System: C-Cl-H-I-N-P-Si
  • Density: 1.449173309947132
  • Atomic Density: 0.07772202043665322
  • Unit Cell Volume: 1492.4985139127332
  • Molar Volume: 7.748307012821809
  • Full Formula: Si4 P4 H72 C24 I4 N4 Cl4
  • Reduced Formula: SiPH18C6INCl
  • Formula Anonymous: ABCDEF6G18
  • Spacegroup Number: 45
  • Spacegroup Symbol: Iba2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -587.9957829
  • Final energy per atom: -5.068929162931035
  • 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.