Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-697721

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-697721
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N
  • Density: 0.9940205918115725
  • Atomic Density: 0.08809113720998106
  • Unit Cell Volume: 544.8902298262238
  • Molar Volume: 6.836261797421397
  • Full Formula: H32 C8 N4 Cl4
  • Reduced Formula: H8C2NCl
  • Formula Anonymous: ABC2D8
  • Spacegroup Number: 72
  • Spacegroup Symbol: Ibam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -242.90973299
  • Final energy per atom: -5.060619437291667
  • 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.