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CaY2(HoRh2)3

Alexandria ALEX

Alex-ID: agm027210296 · Space group: C2/m (#12)

Basic Information

Formula
CaY2(HoRh2)3
Alex-ID
agm027210296
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.70
ų
Cell a
7.6611
Å
Cell b
7.6611
Å
Cell c
8.3602
Å
α angle
56.60
°
β angle
56.60
°
γ angle
36.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2(HoRh2)3
Ca
1.00 · 8.3%
Y
2.00 · 16.7%
Ho
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.8126
eV/atom
Corrected total energy
-82.5232
eV
Raw total energy
-82.5231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

CaY(HoRh2)2 YHo2Rh3 Y2HoRh3

Computed at

2024-10-15 19:58:14.234757

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: agm027210296).

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 agm027210296
data_agm027210296
_cell_length_a     7.66107
_cell_length_b     7.66107
_cell_length_c     8.36019
_cell_angle_alpha  56.59882
_cell_angle_beta   56.59882
_cell_angle_gamma  36.85618
_cell_volume       239.69826
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.66475 0.66475 0.49862 1.00000
  Y2 Y 0.33525 0.33525 0.50138 1.00000
  Ho1 Ho 0.83493 0.83493 0.99503 1.00000
  Ho2 Ho 0.16507 0.16507 0.00497 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.08501 0.08501 0.75584 1.00000
  Rh2 Rh 0.25524 0.25524 0.24435 1.00000
  Rh3 Rh 0.91499 0.91499 0.24416 1.00000
  Rh4 Rh 0.41222 0.41222 0.76249 1.00000
  Rh5 Rh 0.74476 0.74476 0.75565 1.00000
  Rh6 Rh 0.58778 0.58778 0.23751 1.00000
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