Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199675

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-1199675
  • 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: 72
  • Number of elements: 6
  • Element list: ['Fe', 'P', 'H', 'C', 'S', 'O']
  • Chemical System: C-Fe-H-O-P-S
  • Density: 2.041806390864731
  • Atomic Density: 0.08481701653441939
  • Unit Cell Volume: 848.8862605864219
  • Molar Volume: 7.1001563201131574
  • Full Formula: Fe4 P4 H24 C8 S4 O28
  • Reduced Formula: FePH6C2SO7
  • Formula Anonymous: ABCD2E6F7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -436.79936557
  • Final energy per atom: -6.066657855138889
  • 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.