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Ce(Nd2Er)6

Alexandria ALEX

Alex-ID: agm006117950 · Space group: R-3 (#148)

Basic Information

Formula
Ce(Nd2Er)6
Alex-ID
agm006117950
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
638.08
ų
Cell a
9.5850
Å
Cell b
9.5850
Å
Cell c
9.5850
Å
α angle
110.95
°
β angle
110.95
°
γ angle
110.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Nd2Er)6
Ce
1.00 · 5.3%
Nd
12.00 · 63.2%
Er
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-89.9429
eV
Raw total energy
-89.9428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4221
Total magnetisation
1.2911
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

NdEr2 Ce Nd

Computed at

2023-08-25 16:13:19.617499

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: agm006117950).

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…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006117950
data_agm006117950
_cell_length_a     9.58499
_cell_length_b     9.58499
_cell_length_c     9.58499
_cell_angle_alpha  110.94988
_cell_angle_beta   110.94988
_cell_angle_gamma  110.94989
_cell_volume       638.08074
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.37264 0.05785 0.57987 1.00000
  Nd2 Nd 0.05785 0.57987 0.37264 1.00000
  Nd3 Nd 0.57987 0.37264 0.05785 1.00000
  Nd4 Nd 0.62736 0.94215 0.42013 1.00000
  Nd5 Nd 0.94215 0.42013 0.62736 1.00000
  Nd6 Nd 0.42013 0.62736 0.94215 1.00000
  Nd7 Nd 0.10416 0.15670 0.73930 1.00000
  Nd8 Nd 0.26070 0.89584 0.84330 1.00000
  Nd9 Nd 0.84330 0.26070 0.89584 1.00000
  Nd10 Nd 0.89584 0.84330 0.26070 1.00000
  Nd11 Nd 0.73930 0.10416 0.15670 1.00000
  Nd12 Nd 0.15670 0.73930 0.10416 1.00000
  Er1 Er 0.21357 0.31650 0.47055 1.00000
  Er2 Er 0.68350 0.52945 0.78643 1.00000
  Er3 Er 0.52945 0.78643 0.68350 1.00000
  Er4 Er 0.78643 0.68350 0.52945 1.00000
  Er5 Er 0.31650 0.47055 0.21357 1.00000
  Er6 Er 0.47055 0.21357 0.31650 1.00000
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