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  1. Third-Parties
  2. MatprojStructure
  3. mp-728472

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-728472
  • 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: 90
  • Number of elements: 8
  • Element list: ['Fe', 'P', 'H', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-Fe-H-N-O-P-S
  • Density: 1.4724085264580182
  • Atomic Density: 0.08316568773564643
  • Unit Cell Volume: 1082.1770666537066
  • Molar Volume: 7.24113624736947
  • Full Formula: Fe2 P4 H48 C16 S8 N2 Cl2 O8
  • Reduced Formula: FeP2H24C8S4NClO4
  • Formula Anonymous: ABCD2E4F4G8H24
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -488.3513319300001
  • Final energy per atom: -5.426125910333334
  • 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.