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Ca5Al11Rh6

Alexandria ALEX

Alex-ID: agm008604281 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca5Al11Rh6
Alex-ID
agm008604281
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
417.92
ų
Cell a
10.1622
Å
Cell b
10.1622
Å
Cell c
4.0486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Al11Rh6
Ca
5.00 · 22.7%
Al
11.00 · 50.0%
Rh
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.6396
eV/atom
Corrected total energy
-109.3903
eV
Raw total energy
-109.3903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

Ca2Al3Rh AlRh

Computed at

2024-04-21 05:50:04.811044

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: agm008604281).

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 agm008604281
data_agm008604281
_cell_length_a     10.16224
_cell_length_b     10.16224
_cell_length_c     4.04858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.70336
_cell_volume       417.91674
_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 0.03788 0.68246 0.00000 1.00000
  Ca2 Ca 0.31754 0.96212 0.00000 1.00000
  Ca3 Ca 0.68246 0.03788 0.00000 1.00000
  Ca4 Ca 0.96212 0.31754 0.00000 1.00000
  Ca5 Ca 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.28850 0.28850 0.00000 1.00000
  Al2 Al 0.71150 0.71150 0.00000 1.00000
  Al3 Al 0.71674 0.28326 0.50000 1.00000
  Al4 Al 0.83309 0.55042 0.50000 1.00000
  Al5 Al 0.14868 0.14868 0.50000 1.00000
  Al6 Al 0.85132 0.85132 0.50000 1.00000
  Al7 Al 0.16691 0.44958 0.50000 1.00000
  Al8 Al 0.28326 0.71674 0.50000 1.00000
  Al9 Al 0.55042 0.83309 0.50000 1.00000
  Al10 Al 0.00000 0.00000 0.00000 1.00000
  Al11 Al 0.44958 0.16691 0.50000 1.00000
  Rh1 Rh 0.89763 0.10237 0.50000 1.00000
  Rh2 Rh 0.53457 0.27408 0.00000 1.00000
  Rh3 Rh 0.46543 0.72592 0.00000 1.00000
  Rh4 Rh 0.10237 0.89763 0.50000 1.00000
  Rh5 Rh 0.72592 0.46543 0.00000 1.00000
  Rh6 Rh 0.27408 0.53457 0.00000 1.00000
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