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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227599

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-1227599
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 7
  • Element list: ['Cd', 'H', 'C', 'S', 'Br', 'Cl', 'O']
  • Chemical System: Br-C-Cd-Cl-H-O-S
  • Density: 2.2720671199765095
  • Atomic Density: 0.06910672662618574
  • Unit Cell Volume: 1041.8667402590872
  • Molar Volume: 8.714261337503586
  • Full Formula: Cd4 H36 C12 S4 Br4 Cl8 O4
  • Reduced Formula: CdH9C3SBrCl2O
  • Formula Anonymous: ABCDE2F3G9
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -333.64720125
  • Final energy per atom: -4.63398890625
  • 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.