Navigation

HEAS Data Platform · Materials Science Database

UGaRh

Alexandria ALEX

Alex-ID: agm034004830 · Space group: P-62c (#190)

Basic Information

Formula
UGaRh
Alex-ID
agm034004830
Elements
3
Sites
18
Space group
P-62c (#190)
Crystal system
hexagonal
Volume
322.02
ų
Cell a
6.6592
Å
Cell b
8.3853
Å
Cell c
6.6590
Å
α angle
90.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGaRh
U
6.00 · 33.3%
Ga
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.5315
eV/atom
Corrected total energy
-139.5803
eV
Raw total energy
-139.5803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
27.0226
Total magnetisation
4.5454
μB

Additional Information

Prototype ID

ABC_67_spg190

Decomposition

UGaRh

Computed at

2024-12-21 12:25:57

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: agm034004830).

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 agm034004830
data_agm034004830
_cell_length_a     6.65916
_cell_length_b     8.38531
_cell_length_c     6.65898
_cell_angle_alpha  90.00000
_cell_angle_beta   119.99917
_cell_angle_gamma  90.00000
_cell_volume       322.01835
_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 0.19638 0.00000 0.93045 1.00000
  U2 U 0.73457 0.00000 0.80432 1.00000
  U3 U 0.07028 0.00000 0.26601 1.00000
  U4 U 0.59959 0.50000 0.73675 1.00000
  U5 U 0.26379 0.50000 0.86284 1.00000
  U6 U 0.13773 0.50000 0.40111 1.00000
  Ga1 Ga 0.42778 0.74997 0.33349 1.00000
  Ga2 Ga 0.90628 0.75008 0.57281 1.00000
  Ga3 Ga 0.66714 0.74997 0.09441 1.00000
  Ga4 Ga 0.42778 0.25003 0.33349 1.00000
  Ga5 Ga 0.90628 0.24992 0.57281 1.00000
  Ga6 Ga 0.66714 0.25003 0.09441 1.00000
  Rh1 Rh 0.66694 0.00000 0.33348 1.00000
  Rh2 Rh 0.66716 0.50000 0.33370 1.00000
  Rh3 Rh 0.33376 0.82163 0.66694 1.00000
  Rh4 Rh 0.33376 0.17837 0.66694 1.00000
  Rh5 Rh 0.00036 0.32156 0.00021 1.00000
  Rh6 Rh 0.00036 0.67844 0.00021 1.00000
Get direct link