Navigation

HEAS Data Platform · Materials Science Database

U(SbRu)2

Alexandria ALEX

Alex-ID: agm005976239 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
U(SbRu)2
Alex-ID
agm005976239
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
215.55
ų
Cell a
4.5975
Å
Cell b
4.6684
Å
Cell c
10.1092
Å
α angle
96.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(SbRu)2
U
2.00 · 20.0%
Sb
4.00 · 40.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.2318
eV/atom
Corrected total energy
-78.4868
eV
Raw total energy
-78.4868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.9396
Total magnetisation
1.8727
μB

Additional Information

Prototype ID

AB2C2_2678_spg11

Decomposition

USb2Ru U2SbRu5 Sb2Ru

Computed at

2023-08-04 07:45:47.135172

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: agm005976239).

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 agm005976239
data_agm005976239
_cell_length_a     4.59748
_cell_length_b     4.66842
_cell_length_c     10.10924
_cell_angle_alpha  96.56673
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       215.55094
_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 0.75000 0.16812 0.65200 1.00000
  U2 U 0.25000 0.83188 0.34800 1.00000
  Sb1 Sb 0.75000 0.24408 0.98396 1.00000
  Sb2 Sb 0.25000 0.68725 0.70200 1.00000
  Sb3 Sb 0.25000 0.75592 0.01604 1.00000
  Sb4 Sb 0.75000 0.31275 0.29800 1.00000
  Ru1 Ru 0.25000 0.34466 0.44223 1.00000
  Ru2 Ru 0.75000 0.77469 0.15843 1.00000
  Ru3 Ru 0.25000 0.22531 0.84157 1.00000
  Ru4 Ru 0.75000 0.65534 0.55777 1.00000
Get direct link