Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197532

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-1197532
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 6
  • Element list: ['Cd', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cd-Cl-H-N-O
  • Density: 2.399753104014205
  • Atomic Density: 0.06878872510594898
  • Unit Cell Volume: 668.7142395668826
  • Molar Volume: 8.754546258452454
  • Full Formula: Cd4 H22 C4 N2 Cl10 O4
  • Reduced Formula: Cd2H11C2NCl5O2
  • Formula Anonymous: AB2C2D2E5F11
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -207.00011847
  • Final energy per atom: -4.500002575434783
  • 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.