Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1194614

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-1194614
  • 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: 136
  • Number of elements: 5
  • Element list: ['Fe', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-Fe-H-N
  • Density: 1.247261833392115
  • Atomic Density: 0.07788167939346283
  • Unit Cell Volume: 1746.2386669003372
  • Molar Volume: 7.732422832815135
  • Full Formula: Fe4 H80 C32 N4 Cl16
  • Reduced Formula: FeH20C8NCl4
  • Formula Anonymous: ABC4D8E20
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -708.17707598
  • Final energy per atom: -5.207184382205883
  • 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.