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CeNd8Er3

Alexandria ALEX

Alex-ID: agm006014392 · Space group: I-42m (#121)

Basic Information

Formula
CeNd8Er3
Alex-ID
agm006014392
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
439.40
ų
Cell a
8.4504
Å
Cell b
8.4504
Å
Cell c
8.4504
Å
α angle
93.73
°
β angle
117.87
°
γ angle
117.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd8Er3
Ce
1.00 · 8.3%
Nd
8.00 · 66.7%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.5547
eV/atom
Formation energy
0.5531
eV/atom
Corrected total energy
-51.1640
eV
Raw total energy
-51.1640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4930
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_185_spg121

Decomposition

NdEr2 Ce Nd

Computed at

2023-09-07 22:48:41.895226

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: agm006014392).

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 agm006014392
data_agm006014392
_cell_length_a     8.45035
_cell_length_b     8.45035
_cell_length_c     8.45035
_cell_angle_alpha  93.72658
_cell_angle_beta   117.87229
_cell_angle_gamma  117.87230
_cell_volume       439.40430
_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 0.47463 0.21769 0.21769 1.00000
  Nd2 Nd 0.52537 0.74306 0.74306 1.00000
  Nd3 Nd 1.00000 0.78231 0.25694 1.00000
  Nd4 Nd 1.00000 0.25694 0.78231 1.00000
  Nd5 Nd 0.24389 0.36324 0.36324 1.00000
  Nd6 Nd 0.75611 0.11935 0.11935 1.00000
  Nd7 Nd 1.00000 0.63676 0.88065 1.00000
  Nd8 Nd 1.00000 0.88065 0.63676 1.00000
  Er1 Er 0.50000 0.75000 0.25000 1.00000
  Er2 Er 0.50000 0.25000 0.75000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
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