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USnRh2

Alexandria ALEX

Alex-ID: agm005266648 · Space group: Pnma (#62)

Basic Information

Formula
USnRh2
Alex-ID
agm005266648
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
304.07
ų
Cell a
4.4146
Å
Cell b
7.0021
Å
Cell c
9.8369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USnRh2
U
4.00 · 25.0%
Sn
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.5375
eV/atom
Corrected total energy
-128.5758
eV
Raw total energy
-128.5758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
23.3482
Total magnetisation
6.4576
μB

Additional Information

Prototype ID

ABC2_7609_spg62

Decomposition

URh3 Sn2Rh URh

Computed at

2023-05-07 11:04:27.521749

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: agm005266648).

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 agm005266648
data_agm005266648
_cell_length_a     4.41464
_cell_length_b     7.00206
_cell_length_c     9.83692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.07500
_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 0.25000 0.30453 0.10034 1.00000
  U2 U 0.75000 0.69547 0.89966 1.00000
  U3 U 0.75000 0.80453 0.39966 1.00000
  U4 U 0.25000 0.19547 0.60034 1.00000
  Sn1 Sn 0.25000 0.78525 0.13911 1.00000
  Sn2 Sn 0.75000 0.21475 0.86089 1.00000
  Sn3 Sn 0.75000 0.28525 0.36089 1.00000
  Sn4 Sn 0.25000 0.71475 0.63911 1.00000
  Rh1 Rh 0.25000 0.52926 0.39049 1.00000
  Rh2 Rh 0.75000 0.47074 0.60951 1.00000
  Rh3 Rh 0.75000 0.02926 0.10951 1.00000
  Rh4 Rh 0.25000 0.97074 0.89049 1.00000
  Rh5 Rh 0.25000 0.07141 0.32396 1.00000
  Rh6 Rh 0.75000 0.92859 0.67604 1.00000
  Rh7 Rh 0.75000 0.57141 0.17604 1.00000
  Rh8 Rh 0.25000 0.42859 0.82396 1.00000
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