Nd3Er2(CoO4)3

Alexandria ALEX

Alex-ID: agm018970686 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Nd3Er2(CoO4)3

Alex-ID

agm018970686

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

1,105.34

Å³

Cell a

11.2817

Cell b

11.2817

Cell c

11.2817

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3Er2(CoO4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0291

eV/atom

Formation energy

-2.9212

eV/atom

Corrected total energy

-650.9462

Raw total energy

-594.7482

Electronic Structure

Indirect band gap

0.1494

Direct band gap

0.1494

DOS at Fermi level

0.2774

Total magnetisation

48.0001

μB

Additional Information

Prototype ID

A2B3C3D12_2_spg230

Decomposition

Nd3CoO6 NdO2 Co3O4 Er2O3

Computed at

2025-02-07 13:10:30

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018970686).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm018970686
data_agm018970686
_cell_length_a     11.28165
_cell_length_b     11.28165
_cell_length_c     11.28165
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1105.34073
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.37500 0.75000 0.12500 1.00000
  Nd2 Nd 0.62500 0.25000 0.87500 1.00000
  Nd3 Nd 0.12500 0.25000 0.37500 1.00000
  Nd4 Nd 0.75000 0.12500 0.37500 1.00000
  Nd5 Nd 0.25000 0.37500 0.12500 1.00000
  Nd6 Nd 0.87500 0.75000 0.62500 1.00000
  Nd7 Nd 0.25000 0.87500 0.62500 1.00000
  Nd8 Nd 0.75000 0.62500 0.87500 1.00000
  Nd9 Nd 0.37500 0.12500 0.25000 1.00000
  Nd10 Nd 0.62500 0.87500 0.75000 1.00000
  Nd11 Nd 0.12500 0.37500 0.75000 1.00000
  Nd12 Nd 0.87500 0.62500 0.25000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Er5 Er 0.00000 0.50000 0.00000 1.00000
  Er6 Er 0.50000 0.00000 0.50000 1.00000
  Er7 Er 0.00000 0.50000 0.50000 1.00000
  Er8 Er 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.62500 0.75000 0.37500 1.00000
  Co2 Co 0.37500 0.25000 0.62500 1.00000
  Co3 Co 0.87500 0.25000 0.12500 1.00000
  Co4 Co 0.75000 0.37500 0.62500 1.00000
  Co5 Co 0.25000 0.62500 0.37500 1.00000
  Co6 Co 0.12500 0.75000 0.87500 1.00000
  Co7 Co 0.25000 0.12500 0.87500 1.00000
  Co8 Co 0.75000 0.87500 0.12500 1.00000
  Co9 Co 0.12500 0.87500 0.25000 1.00000
  Co10 Co 0.87500 0.12500 0.75000 1.00000
  Co11 Co 0.37500 0.62500 0.75000 1.00000
  Co12 Co 0.62500 0.37500 0.25000 1.00000
  O1 O 0.31182 0.90939 0.28279 1.00000
  O2 O 0.68818 0.09061 0.71721 1.00000
  O3 O 0.12661 0.02903 0.21721 1.00000
  O4 O 0.18818 0.47097 0.59758 1.00000
  O5 O 0.59061 0.90242 0.37339 1.00000
  O6 O 0.47097 0.37339 0.28279 1.00000
  O7 O 0.87339 0.97097 0.78279 1.00000
  O8 O 0.81182 0.52903 0.40242 1.00000
  O9 O 0.40939 0.09758 0.62661 1.00000
  O10 O 0.52903 0.62661 0.71721 1.00000
  O11 O 0.37339 0.59061 0.90242 1.00000
  O12 O 0.47097 0.59758 0.18818 1.00000
  O13 O 0.59061 0.18818 0.21721 1.00000
  O14 O 0.62661 0.40939 0.09758 1.00000
  O15 O 0.52903 0.40242 0.81182 1.00000
  O16 O 0.40939 0.81182 0.78279 1.00000
  O17 O 0.02903 0.21721 0.12661 1.00000
  O18 O 0.90939 0.12661 0.59758 1.00000
  O19 O 0.97097 0.78279 0.87339 1.00000
  O20 O 0.09061 0.87339 0.40242 1.00000
  O21 O 0.90939 0.28279 0.31182 1.00000
  O22 O 0.02903 0.31182 0.90242 1.00000
  O23 O 0.09061 0.71721 0.68818 1.00000
  O24 O 0.97097 0.68818 0.09758 1.00000
  O25 O 0.59758 0.18818 0.47097 1.00000
  O26 O 0.28279 0.47097 0.37339 1.00000
  O27 O 0.40242 0.81182 0.52903 1.00000
  O28 O 0.71721 0.52903 0.62661 1.00000
  O29 O 0.28279 0.31182 0.90939 1.00000
  O30 O 0.59758 0.90939 0.12661 1.00000
  O31 O 0.71721 0.68818 0.09061 1.00000
  O32 O 0.40242 0.09061 0.87339 1.00000
  O33 O 0.21721 0.12661 0.02903 1.00000
  O34 O 0.90242 0.02903 0.31182 1.00000
  O35 O 0.78279 0.87339 0.97097 1.00000
  O36 O 0.09758 0.97097 0.68818 1.00000
  O37 O 0.90242 0.37339 0.59061 1.00000
  O38 O 0.21721 0.59061 0.18818 1.00000
  O39 O 0.09758 0.62661 0.40939 1.00000
  O40 O 0.78279 0.40939 0.81182 1.00000
  O41 O 0.12661 0.59758 0.90939 1.00000
  O42 O 0.87339 0.40242 0.09061 1.00000
  O43 O 0.31182 0.90242 0.02903 1.00000
  O44 O 0.68818 0.09758 0.97097 1.00000
  O45 O 0.18818 0.21721 0.59061 1.00000
  O46 O 0.81182 0.78279 0.40939 1.00000
  O47 O 0.37339 0.28279 0.47097 1.00000
  O48 O 0.62661 0.71721 0.52903 1.00000

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