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Ce2YRh3

Alexandria ALEX

Alex-ID: agm020052299 · Space group: P-1 (#2)

Basic Information

Formula
Ce2YRh3
Alex-ID
agm020052299
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.77
ų
Cell a
5.6828
Å
Cell b
5.8544
Å
Cell c
8.5725
Å
α angle
73.02
°
β angle
74.95
°
γ angle
76.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YRh3
Ce
4.00 · 33.3%
Y
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.7984
eV/atom
Corrected total energy
-90.3508
eV
Raw total energy
-90.3508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
14.8101
Total magnetisation
0.0371
μB

Additional Information

Prototype ID

AB2C3_702_spg2

Decomposition

CeYRh2 CeRh

Computed at

2025-04-02 00:08:48

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: agm020052299).

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 agm020052299
data_agm020052299
_cell_length_a     5.68284
_cell_length_b     5.85437
_cell_length_c     8.57248
_cell_angle_alpha  73.01666
_cell_angle_beta   74.95180
_cell_angle_gamma  76.77345
_cell_volume       259.77214
_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 0.62156 0.77310 0.37144 1.00000
  Ce2 Ce 0.71359 0.22926 0.96088 1.00000
  Ce3 Ce 0.28641 0.77074 0.03912 1.00000
  Ce4 Ce 0.37844 0.22690 0.62856 1.00000
  Y1 Y 0.04637 0.21501 0.29804 1.00000
  Y2 Y 0.95363 0.78499 0.70196 1.00000
  Rh1 Rh 0.46526 0.70049 0.71950 1.00000
  Rh2 Rh 0.53474 0.29951 0.28050 1.00000
  Rh3 Rh 0.20185 0.31161 0.93756 1.00000
  Rh4 Rh 0.85766 0.32246 0.62453 1.00000
  Rh5 Rh 0.14234 0.67754 0.37547 1.00000
  Rh6 Rh 0.79815 0.68839 0.06244 1.00000
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