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La2U2Rh3

Alexandria ALEX

Alex-ID: agm009587010 · Space group: I2_13 (#199)

Basic Information

Formula
La2U2Rh3
Alex-ID
agm009587010
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
327.49
ų
Cell a
7.5209
Å
Cell b
7.5209
Å
Cell c
7.5209
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2U2Rh3
La
4.00 · 28.6%
U
4.00 · 28.6%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2436
eV/atom
Formation energy
-0.3765
eV/atom
Corrected total energy
-114.2415
eV
Raw total energy
-114.2414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.6556
Total magnetisation
10.5948
μB

Additional Information

Prototype ID

A2B2C3_117_spg199

Decomposition

URh U LaRh

Computed at

2024-06-24 11:27:21.550833

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: agm009587010).

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 agm009587010
data_agm009587010
_cell_length_a     7.52093
_cell_length_b     7.52093
_cell_length_c     7.52093
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       327.48649
_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
  La1 La 0.50000 0.00000 0.37412 1.00000
  La2 La 0.37412 0.50000 0.00000 1.00000
  La3 La 0.12588 0.12588 0.12588 1.00000
  La4 La 0.00000 0.37412 0.50000 1.00000
  U1 U 0.87344 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.87344 1.00000
  U3 U 0.62656 0.62656 0.62656 1.00000
  U4 U 0.00000 0.87344 0.50000 1.00000
  Rh1 Rh 0.38508 0.25000 0.63508 1.00000
  Rh2 Rh 0.11492 0.75000 0.86492 1.00000
  Rh3 Rh 0.86492 0.11492 0.75000 1.00000
  Rh4 Rh 0.63508 0.38508 0.25000 1.00000
  Rh5 Rh 0.75000 0.86492 0.11492 1.00000
  Rh6 Rh 0.25000 0.63508 0.38508 1.00000
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