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Mg2AlGaRh4

Alexandria ALEX

Alex-ID: agm031847703 · Space group: R-3m (#166)

Basic Information

Formula
Mg2AlGaRh4
Alex-ID
agm031847703
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.87
ų
Cell a
7.4761
Å
Cell b
7.4761
Å
Cell c
7.4761
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AlGaRh4
Mg
2.00 · 25.0%
Al
1.00 · 12.5%
Ga
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.7711
eV/atom
Corrected total energy
-45.5385
eV
Raw total energy
-45.5385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
2.7079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

MgAlRh2 MgGaRh2

Computed at

2024-09-14 00:53:14.124970

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: agm031847703).

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 agm031847703
data_agm031847703
_cell_length_a     7.47613
_cell_length_b     7.47613
_cell_length_c     7.47613
_cell_angle_alpha  33.58083
_cell_angle_beta   33.58083
_cell_angle_gamma  33.58083
_cell_volume       113.87207
_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 0.75010 0.75010 0.75010 1.00000
  Mg2 Mg 0.24990 0.24990 0.24990 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37541 0.37541 0.37541 1.00000
  Rh2 Rh 0.87467 0.87467 0.87467 1.00000
  Rh3 Rh 0.12533 0.12533 0.12533 1.00000
  Rh4 Rh 0.62459 0.62459 0.62459 1.00000
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