Navigation

HEAS Data Platform · Materials Science Database

UGaRh6

Alexandria ALEX

Alex-ID: agm005812005 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
UGaRh6
Alex-ID
agm005812005
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
122.20
ų
Cell a
3.9500
Å
Cell b
5.5622
Å
Cell c
5.5622
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGaRh6
U
1.00 · 12.5%
Ga
1.00 · 12.5%
Rh
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.5037
eV/atom
Corrected total energy
-62.4557
eV
Raw total energy
-62.4557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

GaRh7 Ga3Rh5 URh3

Computed at

2023-07-24 21:08:51.498046

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: agm005812005).

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 agm005812005
data_agm005812005
_cell_length_a     3.95001
_cell_length_b     5.56215
_cell_length_c     5.56215
_cell_angle_alpha  89.98457
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.20345
_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
  U1 U 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.74798 0.25202 1.00000
  Rh2 Rh 0.00000 0.25202 0.74798 1.00000
  Rh3 Rh 0.00000 0.74822 0.74822 1.00000
  Rh4 Rh 0.00000 0.25178 0.25178 1.00000
  Rh5 Rh 0.50000 0.50000 0.00000 1.00000
  Rh6 Rh 0.50000 0.00000 0.50000 1.00000
Get direct link