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Al4Co3Rh

Alexandria ALEX

Alex-ID: agm015469945 · Space group: Pmmm (#47)

Basic Information

Formula
Al4Co3Rh
Alex-ID
agm015469945
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
97.17
ų
Cell a
2.9112
Å
Cell b
4.0888
Å
Cell c
8.1634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Co3Rh
Al
4.00 · 50.0%
Co
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.7019
eV/atom
Corrected total energy
-49.3202
eV
Raw total energy
-49.3202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.1399
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

AlCo AlRh

Computed at

2025-07-01 15:39:33

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: agm015469945).

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 agm015469945
data_agm015469945
_cell_length_a     2.91124
_cell_length_b     4.08883
_cell_length_c     8.16345
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.17402
_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 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.24032 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.50000 0.00000 0.75968 1.00000
  Co1 Co 0.00000 0.50000 0.75338 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.24662 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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