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  1. Third-Parties
  2. MatprojStructure
  3. mp-605694

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-605694
  • 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: 112
  • Number of elements: 5
  • Element list: ['Nd', 'H', 'S', 'N', 'O']
  • Chemical System: H-N-Nd-O-S
  • Density: 2.494865284506299
  • Atomic Density: 0.0986440345764662
  • Unit Cell Volume: 1135.3955713680853
  • Molar Volume: 6.104921383088603
  • Full Formula: Nd4 H48 S8 N4 O48
  • Reduced Formula: NdH12S2NO12
  • Formula Anonymous: ABC2D12E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -668.44258379
  • Final energy per atom: -5.968237355267857
  • 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.