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  1. Third-Parties
  2. MatprojStructure
  3. mp-1209879

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-1209879
  • 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: 12
  • Number of elements: 5
  • Element list: ['Nd', 'Nb', 'Cu', 'Cl', 'O']
  • Chemical System: Cl-Cu-Nb-Nd-O
  • Density: 4.984458828308116
  • Atomic Density: 0.06657529713958792
  • Unit Cell Volume: 180.247036296957
  • Molar Volume: 9.045608534609201
  • Full Formula: Nd1 Nb2 Cu1 Cl1 O7
  • Reduced Formula: NdNb2CuClO7
  • Formula Anonymous: ABCD2E7
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -98.55278016
  • Final energy per atom: -8.21273168
  • 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.