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  1. Third-Parties
  2. MatprojStructure
  3. mp-3694

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-3694
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 3
  • Element list: ['Nd', 'P', 'S']
  • Chemical System: Nd-P-S
  • Density: 3.4017237285633257
  • Atomic Density: 0.04050206644269625
  • Unit Cell Volume: 1185.12471623916
  • Molar Volume: 14.8687247069735
  • Full Formula: Nd8 P8 S32
  • Reduced Formula: NdPS4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 142
  • Spacegroup Symbol: I4_1/acd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -280.96732441
  • Final energy per atom: -5.853485925208333
  • 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.