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CeY2Ho3

Alexandria ALEX

Alex-ID: agm017676989 · Space group: P2/m (#10)

Basic Information

Formula
CeY2Ho3
Alex-ID
agm017676989
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
376.49
ų
Cell a
7.0625
Å
Cell b
5.0277
Å
Cell c
10.6030
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

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
0.0583
eV/atom
Formation energy
0.0557
eV/atom
Corrected total energy
-64.5230
eV
Raw total energy
-64.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
21.6431
Total magnetisation
2.0737
μB

Additional Information

Prototype ID

AB2C3_2965_spg15

Decomposition

YHo8 Y5Ho Ce

Computed at

2025-04-14 14:30:09

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: agm017676989).

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 agm017676989
data_agm017676989
_cell_length_a     7.06248
_cell_length_b     5.02769
_cell_length_c     10.60298
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99108
_cell_angle_gamma  90.00000
_cell_volume       376.49035
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00053 0.00000 0.83327 1.00000
  Y2 Y 0.25069 0.50000 0.33491 1.00000
  Y3 Y 0.74931 0.50000 0.66509 1.00000
  Y4 Y 0.99947 0.00000 0.16673 1.00000
  Ho1 Ho 0.25082 0.50000 0.66552 1.00000
  Ho2 Ho 0.74918 0.50000 0.33448 1.00000
  Ho3 Ho 0.74877 0.50000 0.00076 1.00000
  Ho4 Ho 0.50061 0.00000 0.16590 1.00000
  Ho5 Ho 0.25123 0.50000 0.99924 1.00000
  Ho6 Ho 0.49939 0.00000 0.83410 1.00000
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