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CaY3Rh4

Alexandria ALEX

Alex-ID: agm047997543 · Space group: Fmmm (#69)

Basic Information

Formula
CaY3Rh4
Alex-ID
agm047997543
Elements
3
Sites
16
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
323.54
ų
Cell a
7.6810
Å
Cell b
7.6810
Å
Cell c
9.7446
Å
α angle
50.67
°
β angle
50.67
°
γ angle
52.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY3Rh4
Ca
2.00 · 12.5%
Y
6.00 · 37.5%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.7354
eV/atom
Corrected total energy
-113.3597
eV
Raw total energy
-113.3597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
8.1904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1387_spg12

Decomposition

CaY4Rh5 CaYRh4 Ca5Rh2

Computed at

2024-11-09 14:07:47.807946

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: agm047997543).

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 agm047997543
data_agm047997543
_cell_length_a     7.68095
_cell_length_b     7.68095
_cell_length_c     9.74456
_cell_angle_alpha  50.67261
_cell_angle_beta   50.67261
_cell_angle_gamma  52.77711
_cell_volume       323.53790
_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 0.87802 0.87802 0.74397 1.00000
  Ca2 Ca 0.12198 0.12198 0.25603 1.00000
  Y1 Y 0.37251 0.37251 0.75485 1.00000
  Y2 Y 0.62749 0.62749 0.24515 1.00000
  Y3 Y 0.12239 0.12239 0.74992 1.00000
  Y4 Y 0.62762 0.62762 0.74998 1.00000
  Y5 Y 0.87761 0.87761 0.25008 1.00000
  Y6 Y 0.37238 0.37238 0.25002 1.00000
  Rh1 Rh 0.37169 0.87170 0.00006 1.00000
  Rh2 Rh 0.61011 0.13303 0.50005 1.00000
  Rh3 Rh 0.13303 0.61011 0.50005 1.00000
  Rh4 Rh 0.87170 0.37169 0.00006 1.00000
  Rh5 Rh 0.12830 0.62831 0.99994 1.00000
  Rh6 Rh 0.86697 0.38989 0.49995 1.00000
  Rh7 Rh 0.38989 0.86697 0.49995 1.00000
  Rh8 Rh 0.62831 0.12830 0.99994 1.00000
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