Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-698468

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-698468
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 5
  • Element list: ['Cd', 'H', 'C', 'N', 'O']
  • Chemical System: C-Cd-H-N-O
  • Density: 2.121910776872337
  • Atomic Density: 0.09189956224713831
  • Unit Cell Volume: 1131.6702436549253
  • Molar Volume: 6.552959135762939
  • Full Formula: Cd4 H36 C8 N16 O40
  • Reduced Formula: CdH9C2(N2O5)2
  • Formula Anonymous: AB2C4D9E10
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -620.2992191000001
  • Final energy per atom: -5.9644155682692315
  • 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.