Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1213613

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-1213613
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-Cu-H-N
  • Density: 2.4770010938977447
  • Atomic Density: 0.07403481277797669
  • Unit Cell Volume: 1134.601369924551
  • Molar Volume: 8.134201376398188
  • Full Formula: Cu12 H24 C12 N24 Cl12
  • Reduced Formula: CuH2CN2Cl
  • Formula Anonymous: ABCD2E2
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -503.07261572
  • Final energy per atom: -5.988959710952381
  • 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.