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  1. Third-Parties
  2. MatprojStructure
  3. mp-1096963

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-1096963
  • 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: 48
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'I', 'N']
  • Chemical System: C-Cu-H-I-N
  • Density: 3.6925817390043565
  • Atomic Density: 0.05602210092160804
  • Unit Cell Volume: 856.8047111829419
  • Molar Volume: 10.749580363697547
  • Full Formula: Cu4 H24 C4 I12 N4
  • Reduced Formula: CuH6CI3N
  • Formula Anonymous: ABCD3E6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -204.20397615
  • Final energy per atom: -4.254249503125
  • 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.