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CaY3(HoRh3)2

Alexandria ALEX

Alex-ID: agm045360238 · Space group: Immm (#71)

Basic Information

Formula
CaY3(HoRh3)2
Alex-ID
agm045360238
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
240.74
ų
Cell a
8.3771
Å
Cell b
8.3771
Å
Cell c
8.3771
Å
α angle
146.39
°
β angle
131.70
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY3(HoRh3)2
Ca
1.00 · 8.3%
Y
3.00 · 25.0%
Ho
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.8012
eV/atom
Corrected total energy
-84.2713
eV
Raw total energy
-84.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

CaY(HoRh2)2 CaY4Rh5 Y2HoRh3

Computed at

2024-11-01 15:49:33.760545

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: agm045360238).

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 agm045360238
data_agm045360238
_cell_length_a     8.37715
_cell_length_b     8.37715
_cell_length_c     8.37715
_cell_angle_alpha  146.38876
_cell_angle_beta   131.69793
_cell_angle_gamma  60.13117
_cell_volume       240.74326
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.33735 0.83735 0.50000 1.00000
  Y2 Y 0.66265 0.16265 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.16815 0.16815 0.00000 1.00000
  Ho2 Ho 0.83185 0.83185 0.00000 1.00000
  Rh1 Rh 0.07352 0.32948 0.74404 1.00000
  Rh2 Rh 0.23801 0.00000 0.23801 1.00000
  Rh3 Rh 0.92648 0.67052 0.25596 1.00000
  Rh4 Rh 0.41456 0.67052 0.74404 1.00000
  Rh5 Rh 0.76199 0.00000 0.76199 1.00000
  Rh6 Rh 0.58544 0.32948 0.25596 1.00000
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