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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194517

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-1194517
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Nd', 'Se', 'O', 'F']
  • Chemical System: F-Nd-O-Se
  • Density: 6.3973340440445545
  • Atomic Density: 0.054848558154023334
  • Unit Cell Volume: 656.3527139383749
  • Molar Volume: 10.979578976513633
  • Full Formula: Nd12 Se6 O6 F12
  • Reduced Formula: Nd2SeOF2
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -263.83015709
  • Final energy per atom: -7.3286154747222225
  • 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.