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CeYHo4

Alexandria ALEX

Alex-ID: agm005752017 · Space group: C2/m (#12)

Basic Information

Formula
CeYHo4
Alex-ID
agm005752017
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.61
ų
Cell a
3.5570
Å
Cell b
6.1654
Å
Cell c
17.1591
Å
α angle
96.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeYHo4
Ce
2.00 · 16.7%
Y
2.00 · 16.7%
Ho
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0268
eV/atom
Corrected total energy
-61.1005
eV
Raw total energy
-61.1005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
20.7910
Total magnetisation
1.7077
μB

Additional Information

Prototype ID

ABC4_2187_spg12

Decomposition

YHo8 Y5Ho Ce

Computed at

2023-08-05 07:12:09.434487

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: agm005752017).

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 agm005752017
data_agm005752017
_cell_length_a     3.55700
_cell_length_b     6.16541
_cell_length_c     17.15906
_cell_angle_alpha  96.86124
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.60969
_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 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50052 0.61373 0.33227 1.00000
  Ho2 Ho 0.00052 0.38627 0.16773 1.00000
  Ho3 Ho 0.49948 0.38627 0.66773 1.00000
  Ho4 Ho 0.99948 0.61373 0.83227 1.00000
  Ho5 Ho 0.00058 0.10911 0.33393 1.00000
  Ho6 Ho 0.50058 0.89089 0.16607 1.00000
  Ho7 Ho 0.99942 0.89089 0.66607 1.00000
  Ho8 Ho 0.49942 0.10911 0.83393 1.00000
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