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CeNd2Y5Ho

Alexandria ALEX

Alex-ID: agm005176151 · Space group: I4/mcm (#140)

Basic Information

Formula
CeNd2Y5Ho
Alex-ID
agm005176151
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
584.92
ų
Cell a
8.6138
Å
Cell b
8.6138
Å
Cell c
9.9622
Å
α angle
115.62
°
β angle
115.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2Y5Ho
Ce
2.00 · 11.1%
Nd
4.00 · 22.2%
Y
10.00 · 55.6%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2675
eV/atom
Formation energy
0.2607
eV/atom
Corrected total energy
-100.0524
eV
Raw total energy
-100.0524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.9943
Total magnetisation
1.9895
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Nd2Ho7 Y5Ho Ce NdY2

Computed at

2023-01-19 16:23:17.556095

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: agm005176151).

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 agm005176151
data_agm005176151
_cell_length_a     8.61376
_cell_length_b     8.61376
_cell_length_c     9.96218
_cell_angle_alpha  115.61505
_cell_angle_beta   115.61505
_cell_angle_gamma  90.00000
_cell_volume       584.91679
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.12049 0.37951 0.00000 1.00000
  Nd2 Nd 0.62049 0.12049 0.00000 1.00000
  Nd3 Nd 0.37951 0.87951 1.00000 1.00000
  Nd4 Nd 0.87951 0.62049 0.00000 1.00000
  Y1 Y 0.93745 0.43745 0.28177 1.00000
  Y2 Y 0.65568 0.15568 0.71823 1.00000
  Y3 Y 0.06255 0.56255 0.71823 1.00000
  Y4 Y 0.15568 0.06255 0.71823 1.00000
  Y5 Y 0.56255 0.65568 0.71823 1.00000
  Y6 Y 0.84432 0.93745 0.28177 1.00000
  Y7 Y 0.43745 0.34432 0.28177 1.00000
  Y8 Y 0.34432 0.84432 0.28177 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
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