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CaY2(ZrRh2)3

Alexandria ALEX

Alex-ID: agm029920705 · Space group: C2/m (#12)

Basic Information

Formula
CaY2(ZrRh2)3
Alex-ID
agm029920705
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.75
ų
Cell a
7.4177
Å
Cell b
7.4177
Å
Cell c
8.4085
Å
α angle
58.14
°
β angle
58.14
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2(ZrRh2)3
Ca
1.00 · 8.3%
Y
2.00 · 16.7%
Zr
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.7770
eV/atom
Corrected total energy
-94.0047
eV
Raw total energy
-94.0047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
7.2905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_550_spg2

Decomposition

Ca2Y(ZrRh2)3 YRh ZrRh

Computed at

2024-07-20 13:15:45.472786

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: agm029920705).

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 agm029920705
data_agm029920705
_cell_length_a     7.41766
_cell_length_b     7.41766
_cell_length_c     8.40851
_cell_angle_alpha  58.13736
_cell_angle_beta   58.13736
_cell_angle_gamma  36.89010
_cell_volume       230.74878
_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 0.00000 1.00000
  Y1 Y 0.66387 0.66387 0.99967 1.00000
  Y2 Y 0.33613 0.33613 0.00033 1.00000
  Zr1 Zr 0.83405 0.83405 0.49745 1.00000
  Zr2 Zr 0.16595 0.16595 0.50255 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.59570 0.59570 0.71588 1.00000
  Rh2 Rh 0.73866 0.73866 0.27271 1.00000
  Rh3 Rh 0.40430 0.40430 0.28412 1.00000
  Rh4 Rh 0.92036 0.92036 0.72422 1.00000
  Rh5 Rh 0.26134 0.26134 0.72729 1.00000
  Rh6 Rh 0.07964 0.07964 0.27578 1.00000
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