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AlRhSe

Alexandria ALEX

Alex-ID: agm004426401 · Space group: I4mm (#107)

Basic Information

Formula
AlRhSe
Alex-ID
agm004426401
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
48.63
ų
Cell a
5.7156
Å
Cell b
5.7156
Å
Cell c
3.0295
Å
α angle
74.63
°
β angle
74.63
°
γ angle
30.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlRhSe
Rh
1.00 · 33.3%
Al
1.00 · 33.3%
Se
1.00 · 33.3%

Energy & Stability

Energy above hull
0.5825
eV/atom
Formation energy
-0.2623
eV/atom
Corrected total energy
-15.3745
eV
Raw total energy
-15.3745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
0.7913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Al2Se3 AlRh RhSe2

Computed at

2022-04-29 20:58:41

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: agm004426401).

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 agm004426401
data_agm004426401
_cell_length_a     5.71558
_cell_length_b     5.71562
_cell_length_c     3.02950
_cell_angle_alpha  74.63122
_cell_angle_beta   74.63247
_cell_angle_gamma  30.73631
_cell_volume       48.63330
_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
  Rh1 Rh 0.34770 0.34770 0.65230 1.00000
  Al1 Al 0.98036 0.98036 0.01964 1.00000
  Se1 Se 0.67194 0.67194 0.32806 1.00000
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