Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-744001

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-744001
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 6
  • Element list: ['Fe', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-Fe-H-N-O
  • Density: 1.803157817142329
  • Atomic Density: 0.08302550117749255
  • Unit Cell Volume: 843.1144528757914
  • Molar Volume: 7.253362731440575
  • Full Formula: Fe4 H26 C12 N2 Cl4 O22
  • Reduced Formula: Fe2H13C6NCl2O11
  • Formula Anonymous: AB2C2D6E11F13
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -443.4853937200001
  • Final energy per atom: -6.33550562457143
  • 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.