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  1. Third-Parties
  2. MatprojStructure
  3. mp-673874

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-673874
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 23
  • Number of elements: 3
  • Element list: ['Ba', 'Nd', 'S']
  • Chemical System: Ba-Nd-S
  • Density: 4.184529579024226
  • Atomic Density: 0.030357944497555633
  • Unit Cell Volume: 757.6270521824005
  • Molar Volume: 19.837116312288178
  • Full Formula: Ba9 Nd2 S12
  • Reduced Formula: Ba9(NdS6)2
  • Formula Anonymous: A2B9C12
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -129.32620891
  • Final energy per atom: -5.622878648260869
  • 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.