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CaY2Rh3

Alexandria ALEX

Alex-ID: agm017377303 · Space group: Cmmm (#65)

Basic Information

Formula
CaY2Rh3
Alex-ID
agm017377303
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
242.61
ų
Cell a
7.7685
Å
Cell b
7.7685
Å
Cell c
6.7275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2Rh3
Ca
2.00 · 16.7%
Y
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.6973
eV/atom
Corrected total energy
-82.3329
eV
Raw total energy
-82.3329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
4.7164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

CaY4Rh5 CaYRh4 Ca5Rh2

Computed at

2025-04-15 04:33:21

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: agm017377303).

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 agm017377303
data_agm017377303
_cell_length_a     7.76851
_cell_length_b     7.76851
_cell_length_c     6.72753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.30552
_cell_volume       242.60693
_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 0.33060 0.66940 0.50000 1.00000
  Ca2 Ca 0.66940 0.33060 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.33341 0.66659 0.00000 1.00000
  Y4 Y 0.66659 0.33341 0.00000 1.00000
  Rh1 Rh 0.83681 0.16319 0.23927 1.00000
  Rh2 Rh 0.50000 0.50000 0.75433 1.00000
  Rh3 Rh 0.16319 0.83681 0.76073 1.00000
  Rh4 Rh 0.83681 0.16319 0.76073 1.00000
  Rh5 Rh 0.16319 0.83681 0.23927 1.00000
  Rh6 Rh 0.50000 0.50000 0.24567 1.00000
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