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CeY2Ho3

Alexandria ALEX

Alex-ID: agm005665403 · Space group: Ibam (#72)

Basic Information

Formula
CeY2Ho3
Alex-ID
agm005665403
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
432.41
ų
Cell a
11.3828
Å
Cell b
8.8586
Å
Cell c
8.8589
Å
α angle
41.82
°
β angle
50.03
°
γ angle
50.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY2Ho3
Ce
2.00 · 16.7%
Y
4.00 · 33.3%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.6006
eV/atom
Formation energy
0.5980
eV/atom
Corrected total energy
-58.0155
eV
Raw total energy
-58.0155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
25.9799
Total magnetisation
2.4246
μB

Additional Information

Prototype ID

AB2C3_2257_spg72

Decomposition

YHo8 Y5Ho Ce

Computed at

2023-08-25 09:00:47.885359

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: agm005665403).

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 agm005665403
data_agm005665403
_cell_length_a     11.38278
_cell_length_b     8.85860
_cell_length_c     8.85894
_cell_angle_alpha  41.82043
_cell_angle_beta   50.02555
_cell_angle_gamma  50.02372
_cell_volume       432.40748
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.88539 0.35773 0.35773 1.00000
  Y2 Y 0.60085 0.14227 0.14227 1.00000
  Y3 Y 0.39915 0.85773 0.85773 1.00000
  Y4 Y 0.11461 0.64227 0.64227 1.00000
  Ho1 Ho 0.50000 0.25000 0.75000 1.00000
  Ho2 Ho 0.50000 0.75000 0.25000 1.00000
  Ho3 Ho 0.23539 0.01461 0.51461 1.00000
  Ho4 Ho 0.76461 0.48539 0.98539 1.00000
  Ho5 Ho 0.76461 0.98539 0.48539 1.00000
  Ho6 Ho 0.23539 0.51461 0.01461 1.00000
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