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U3Ge2Sb2Rh3

Alexandria ALEX

Alex-ID: agm016165853 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula
U3Ge2Sb2Rh3
Alex-ID
agm016165853
Elements
4
Sites
20
Space group
I2_13 (#199)
Crystal system
cubic
Volume
412.22
ų
Cell a
8.1205
Å
Cell b
8.1205
Å
Cell c
8.1205
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ge2Sb2Rh3
U
6.00 · 30.0%
Ge
4.00 · 20.0%
Sb
4.00 · 20.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.4724
eV/atom
Corrected total energy
-156.2450
eV
Raw total energy
-156.2450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.2300
Total magnetisation
4.9878
μB

Additional Information

Prototype ID

A2B2C3D3_5_spg199

Decomposition

Sb2Rh UGeRh U3Sb4Rh3 UGe3

Computed at

2024-12-10 19:52:42

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: agm016165853).

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 agm016165853
data_agm016165853
_cell_length_a     8.12049
_cell_length_b     8.12049
_cell_length_c     8.12049
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       412.21580
_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 0.35379 0.25000 0.60379 1.00000
  U2 U 0.14621 0.75000 0.89621 1.00000
  U3 U 0.60379 0.35379 0.25000 1.00000
  U4 U 0.89621 0.14621 0.75000 1.00000
  U5 U 0.25000 0.60379 0.35379 1.00000
  U6 U 0.75000 0.89621 0.14621 1.00000
  Ge1 Ge 0.33814 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.33814 1.00000
  Ge3 Ge 0.00000 0.33814 0.50000 1.00000
  Ge4 Ge 0.16186 0.16186 0.16186 1.00000
  Sb1 Sb 0.50000 0.00000 0.81112 1.00000
  Sb2 Sb 0.81112 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.81112 0.50000 1.00000
  Sb4 Sb 0.68888 0.68888 0.68888 1.00000
  Rh1 Rh 0.88468 0.25000 0.13468 1.00000
  Rh2 Rh 0.61532 0.75000 0.36532 1.00000
  Rh3 Rh 0.13468 0.88468 0.25000 1.00000
  Rh4 Rh 0.36532 0.61532 0.75000 1.00000
  Rh5 Rh 0.25000 0.13468 0.88468 1.00000
  Rh6 Rh 0.75000 0.36532 0.61532 1.00000
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