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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197502

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-1197502
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 136
  • Number of elements: 6
  • Element list: ['Cu', 'H', 'S', 'I', 'N', 'O']
  • Chemical System: Cu-H-I-N-O-S
  • Density: 2.0908949442450075
  • Atomic Density: 0.09224524090953795
  • Unit Cell Volume: 1474.3308018824623
  • Molar Volume: 6.52840265863225
  • Full Formula: Cu2 H72 S16 I4 N18 O24
  • Reduced Formula: CuH36S8I2(N3O4)3
  • Formula Anonymous: AB2C8D9E12F36
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -705.9402158099999
  • Final energy per atom: -5.190736880955882
  • 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.