Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1224591

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-1224591
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 4
  • Element list: ['Mg', 'C', 'Cl', 'O']
  • Chemical System: C-Cl-Mg-O
  • Density: 1.8354640544963985
  • Atomic Density: 0.05843607635866475
  • Unit Cell Volume: 1129.439279853595
  • Molar Volume: 10.305518671441488
  • Full Formula: Mg12 C6 Cl6 O42
  • Reduced Formula: Mg2CClO7
  • Formula Anonymous: ABC2D7
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -379.92023915
  • Final energy per atom: -5.756367259848485
  • 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.