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  1. Third-Parties
  2. MatprojStructure
  3. mp-557961

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-557961
  • 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: 48
  • Number of elements: 5
  • Element list: ['Sb', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-N-O-Sb
  • Density: 2.295167732558608
  • Atomic Density: 0.03618410925545569
  • Unit Cell Volume: 1326.5491672359672
  • Molar Volume: 16.643053771157863
  • Full Formula: Sb6 C6 N6 Cl24 O6
  • Reduced Formula: SbCNCl4O
  • Formula Anonymous: ABCDE4
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -255.02963631
  • Final energy per atom: -5.313117423125
  • 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.