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Mg3GaRh3

Alexandria ALEX

Alex-ID: agm005992015 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3GaRh3
Alex-ID
agm005992015
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
232.90
ų
Cell a
6.1590
Å
Cell b
6.1590
Å
Cell c
6.1528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
86.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3GaRh3
Mg
6.00 · 42.9%
Ga
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.5669
eV/atom
Corrected total energy
-67.6720
eV
Raw total energy
-67.6720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
3.0496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

MgGaRh2 Mg2Rh

Computed at

2023-08-07 20:18:51.416324

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: agm005992015).

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 agm005992015
data_agm005992015
_cell_length_a     6.15905
_cell_length_b     6.15905
_cell_length_c     6.15282
_cell_angle_alpha  90.00025
_cell_angle_beta   90.00024
_cell_angle_gamma  86.25114
_cell_volume       232.90079
_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 0.24361 0.24361 0.50003 1.00000
  Mg2 Mg 0.25320 0.74680 0.50000 1.00000
  Mg3 Mg 0.74680 0.25320 0.50000 1.00000
  Mg4 Mg 0.27368 0.72632 1.00000 1.00000
  Mg5 Mg 0.72632 0.27368 0.00000 1.00000
  Mg6 Mg 0.75639 0.75639 0.49997 1.00000
  Ga1 Ga 0.22807 0.22807 0.99998 1.00000
  Ga2 Ga 0.77193 0.77193 0.00002 1.00000
  Rh1 Rh 0.99999 0.99999 0.75680 1.00000
  Rh2 Rh 0.49999 0.00002 0.23949 1.00000
  Rh3 Rh 0.00002 0.49999 0.23949 1.00000
  Rh4 Rh 0.50001 0.99998 0.76051 1.00000
  Rh5 Rh 0.99998 0.50001 0.76051 1.00000
  Rh6 Rh 0.00001 0.00001 0.24320 1.00000
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