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  1. Third-Parties
  2. MatprojStructure
  3. mp-1095216

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-1095216
  • 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: 12
  • Number of elements: 3
  • Element list: ['Nd', 'As', 'O']
  • Chemical System: As-Nd-O
  • Density: 5.977954713304037
  • Atomic Density: 0.07628181704173428
  • Unit Cell Volume: 157.31140742799454
  • Molar Volume: 7.894595322375773
  • Full Formula: Nd2 As2 O8
  • Reduced Formula: NdAsO4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -91.85617095
  • Final energy per atom: -7.654680912500001
  • 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.