Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-697981

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-697981
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['Cd', 'H', 'C', 'Se', 'O']
  • Chemical System: C-Cd-H-O-Se
  • Density: 4.9213298979513365
  • Atomic Density: 0.07963854356051255
  • Unit Cell Volume: 753.4040342464275
  • Molar Volume: 7.561841905639744
  • Full Formula: Cd12 H8 C4 Se4 O32
  • Reduced Formula: Cd3H2CSeO8
  • Formula Anonymous: ABC2D3E8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -337.33838219
  • Final energy per atom: -5.622306369833334
  • 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.