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U2Ga3Rh

Alexandria ALEX

Alex-ID: agm020046444 · Space group: P6_3/mmc (#194)

Basic Information

Formula
U2Ga3Rh
Alex-ID
agm020046444
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
219.02
ų
Cell a
4.7068
Å
Cell b
4.7068
Å
Cell c
11.4157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ga3Rh
U
4.00 · 33.3%
Ga
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.3704
eV/atom
Corrected total energy
-82.4761
eV
Raw total energy
-82.4761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9474
Total magnetisation
7.5257
μB

Additional Information

Prototype ID

AB2C3_1881_spg194

Decomposition

U2Ga3Rh

Computed at

2024-09-13 15:36:19.584258

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: agm020046444).

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 agm020046444
data_agm020046444
_cell_length_a     4.70677
_cell_length_b     4.70677
_cell_length_c     11.41568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.01733
_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 0.00000 0.00000 0.61558 1.00000
  U2 U 0.00000 0.00000 0.38442 1.00000
  U3 U 0.00000 0.00000 0.11558 1.00000
  U4 U 0.00000 0.00000 0.88442 1.00000
  Ga1 Ga 0.66667 0.33333 0.25000 1.00000
  Ga2 Ga 0.33333 0.66667 0.75000 1.00000
  Ga3 Ga 0.66667 0.33333 0.51383 1.00000
  Ga4 Ga 0.33333 0.66667 0.48617 1.00000
  Ga5 Ga 0.33333 0.66667 0.01383 1.00000
  Ga6 Ga 0.66667 0.33333 0.98617 1.00000
  Rh1 Rh 0.66667 0.33333 0.75000 1.00000
  Rh2 Rh 0.33333 0.66667 0.25000 1.00000
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