Navigation

HEAS Data Platform · Materials Science Database

MgUGa5Rh2

Alexandria ALEX

Alex-ID: agm005171697 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgUGa5Rh2
Alex-ID
agm005171697
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
165.74
ų
Cell a
4.6299
Å
Cell b
4.6299
Å
Cell c
7.7317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgUGa5Rh2
Mg
1.00 · 11.1%
U
1.00 · 11.1%
Ga
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3093
eV/atom
Formation energy
-0.1885
eV/atom
Corrected total energy
-44.4287
eV
Raw total energy
-44.4287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9181
Total magnetisation
2.5956
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

MgGa3Rh4 Mg3(GaRh)2 UGaRh UGa5Rh

Computed at

2023-01-16 05:12:33.309620

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: agm005171697).

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 agm005171697
data_agm005171697
_cell_length_a     4.62992
_cell_length_b     4.62992
_cell_length_c     7.73173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.73869
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.28072 1.00000
  Ga2 Ga 0.50000 0.00000 0.28072 1.00000
  Ga3 Ga 0.00000 0.50000 0.71928 1.00000
  Ga4 Ga 0.50000 0.00000 0.71928 1.00000
  Ga5 Ga 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.16991 1.00000
  Rh2 Rh 0.50000 0.50000 0.83009 1.00000
Get direct link