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AlAs2Rh

Alexandria ALEX

Alex-ID: agm002787366 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
AlAs2Rh
Alex-ID
agm002787366
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
179.25
ų
Cell a
5.7293
Å
Cell b
5.7293
Å
Cell c
6.7994
Å
α angle
65.08
°
β angle
65.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAs2Rh
As
4.00 · 50.0%
Rh
2.00 · 25.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4616
eV/atom
Formation energy
-0.1539
eV/atom
Corrected total energy
-42.0231
eV
Raw total energy
-42.0231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
4.6103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

As3Rh AlAs AlRh

Computed at

2016-03-14 12:04:08

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: agm002787366).

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 agm002787366
data_agm002787366
_cell_length_a     5.72928
_cell_length_b     5.72928
_cell_length_c     6.79940
_cell_angle_alpha  65.08283
_cell_angle_beta   65.08283
_cell_angle_gamma  90.00000
_cell_volume       179.24669
_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
  As1 As 0.64055 0.12500 0.25000 1.00000
  As2 As 0.10945 0.62500 0.25000 1.00000
  As3 As 0.37500 0.35945 0.75000 1.00000
  As4 As 0.87500 0.89055 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
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