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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198292

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-1198292
  • 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: 96
  • Number of elements: 6
  • Element list: ['Nd', 'H', 'C', 'I', 'N', 'O']
  • Chemical System: C-H-I-N-Nd-O
  • Density: 2.206229941167548
  • Atomic Density: 0.07617179774230493
  • Unit Cell Volume: 1260.3089705822017
  • Molar Volume: 7.905997939517415
  • Full Formula: Nd2 H48 C8 I6 N16 O16
  • Reduced Formula: NdH24C4I3(NO)8
  • Formula Anonymous: AB3C4D8E8F24
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -560.1042223200001
  • Final energy per atom: -5.834418982500001
  • 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.