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CaAl3Rh2

Alexandria ALEX

Alex-ID: agm034755437 · Space group: C2/m (#12)

Basic Information

Formula
CaAl3Rh2
Alex-ID
agm034755437
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.47
ų
Cell a
8.5838
Å
Cell b
8.5838
Å
Cell c
9.7986
Å
α angle
77.45
°
β angle
102.55
°
γ angle
152.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl3Rh2
Ca
3.00 · 16.7%
Al
9.00 · 50.0%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.7288
eV/atom
Corrected total energy
-96.9434
eV
Raw total energy
-96.9434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Ca2Al3Rh AlRh

Computed at

2025-04-13 12:45:34

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: agm034755437).

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 agm034755437
data_agm034755437
_cell_length_a     8.58384
_cell_length_b     8.58384
_cell_length_c     9.79860
_cell_angle_alpha  77.45370
_cell_angle_beta   102.54630
_cell_angle_gamma  152.63470
_cell_volume       323.46745
_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 0.84512 0.15488 0.29420 1.00000
  Ca2 Ca 0.15488 0.84512 0.70580 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.94750 0.05250 0.65907 1.00000
  Al2 Al 0.05250 0.94750 0.34093 1.00000
  Al3 Al 0.78094 0.21906 0.60800 1.00000
  Al4 Al 0.21906 0.78094 0.39200 1.00000
  Al5 Al 0.36674 0.63326 0.79350 1.00000
  Al6 Al 0.63326 0.36674 0.20650 1.00000
  Al7 Al 0.50000 0.50000 0.50000 1.00000
  Al8 Al 0.65494 0.34506 0.95044 1.00000
  Al9 Al 0.34506 0.65494 0.04956 1.00000
  Rh1 Rh 0.79598 0.20402 0.89365 1.00000
  Rh2 Rh 0.20402 0.79598 0.10635 1.00000
  Rh3 Rh 0.52025 0.47975 0.76065 1.00000
  Rh4 Rh 0.47975 0.52025 0.23936 1.00000
  Rh5 Rh 0.63821 0.36179 0.45851 1.00000
  Rh6 Rh 0.36179 0.63821 0.54149 1.00000
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