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MgAl3Rh2

Alexandria ALEX

Alex-ID: agm005679780 · Space group: Cmcm (#63)

Basic Information

Formula
MgAl3Rh2
Alex-ID
agm005679780
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
209.23
ų
Cell a
5.6442
Å
Cell b
6.0943
Å
Cell c
6.0943
Å
α angle
93.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl3Rh2
Mg
2.00 · 16.7%
Al
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.6782
eV/atom
Corrected total energy
-63.2063
eV
Raw total energy
-63.2063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
3.2835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_73_spg63

Decomposition

Al5Rh2 AlRh Mg

Computed at

2023-08-22 15:44:28.952764

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: agm005679780).

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 agm005679780
data_agm005679780
_cell_length_a     5.64417
_cell_length_b     6.09433
_cell_length_c     6.09433
_cell_angle_alpha  93.53074
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.23140
_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
  Mg1 Mg 0.25000 0.45176 0.45176 1.00000
  Mg2 Mg 0.75000 0.54824 0.54824 1.00000
  Al1 Al 0.75000 0.47511 0.03336 1.00000
  Al2 Al 0.75000 0.03336 0.47511 1.00000
  Al3 Al 0.25000 0.52489 0.96664 1.00000
  Al4 Al 0.75000 0.98351 0.98351 1.00000
  Al5 Al 0.25000 0.01649 0.01649 1.00000
  Al6 Al 0.25000 0.96664 0.52489 1.00000
  Rh1 Rh 0.50000 0.76562 0.23438 1.00000
  Rh2 Rh 0.00000 0.76562 0.23438 1.00000
  Rh3 Rh 0.00000 0.23438 0.76562 1.00000
  Rh4 Rh 0.50000 0.23438 0.76562 1.00000
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