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Al3Rh4

Alexandria ALEX

Alex-ID: agm005485968 · Space group: I4/mmm (#139)

Basic Information

Formula
Al3Rh4
Alex-ID
agm005485968
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
99.39
ų
Cell a
10.7064
Å
Cell b
10.7064
Å
Cell c
10.7064
Å
α angle
163.46
°
β angle
163.46
°
γ angle
23.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Rh4
Al
3.00 · 42.9%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3091
eV/atom
Formation energy
-0.6251
eV/atom
Corrected total energy
-45.0182
eV
Raw total energy
-45.0182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6214
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

AlRh7 AlRh

Computed at

2023-03-17 22:37:21.759395

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: agm005485968).

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 agm005485968
data_agm005485968
_cell_length_a     10.70637
_cell_length_b     10.70637
_cell_length_c     10.70637
_cell_angle_alpha  163.46452
_cell_angle_beta   163.46452
_cell_angle_gamma  23.46732
_cell_volume       99.38652
_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
  Al1 Al 0.71084 0.71084 0.00000 1.00000
  Al2 Al 0.28916 0.28916 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.84313 0.84313 0.00000 1.00000
  Rh2 Rh 0.43309 0.43309 0.00000 1.00000
  Rh3 Rh 0.56691 0.56691 0.00000 1.00000
  Rh4 Rh 0.15687 0.15687 0.00000 1.00000
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