Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-651073

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-651073
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 7
  • Element list: ['Cd', 'As', 'C', 'S', 'N', 'O', 'F']
  • Chemical System: As-C-Cd-F-N-O-S
  • Density: 2.615426995670442
  • Atomic Density: 0.06220106913659925
  • Unit Cell Volume: 1671.9969840326453
  • Molar Volume: 9.681731911673138
  • Full Formula: Cd4 As8 C16 S4 N16 O8 F48
  • Reduced Formula: CdAs2C4SN4(OF6)2
  • Formula Anonymous: ABC2D2E4F4G12
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -621.83523399
  • Final energy per atom: -5.979184942211538
  • 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.