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AlGaSbRh2

Alexandria ALEX

Alex-ID: agm001565254 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AlGaSbRh2
Alex-ID
agm001565254
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
121.55
ų
Cell a
4.8969
Å
Cell b
5.0689
Å
Cell c
4.8969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGaSbRh2
Sb
1.00 · 20.0%
Rh
2.00 · 40.0%
Al
1.00 · 20.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
1.5811
eV/atom
Formation energy
0.8296
eV/atom
Corrected total energy
-21.4519
eV
Raw total energy
-21.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8430
Total magnetisation
0.4843
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Al5GaRh6 Ga17Rh10 Sb3Rh AlRh

Computed at

2016-11-18 07:16:51

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: agm001565254).

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 agm001565254
data_agm001565254
_cell_length_a     4.89690
_cell_length_b     5.06887
_cell_length_c     4.89690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.54984
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
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