Navigation

HEAS Data Platform · Materials Science Database

UGeRu2

Alexandria ALEX

Alex-ID: agm005774137 · Space group: P2_1/m (#11)

Basic Information

Formula
UGeRu2
Alex-ID
agm005774137
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
136.42
ų
Cell a
4.9094
Å
Cell b
4.6387
Å
Cell c
6.1499
Å
α angle
90.00
°
β angle
103.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGeRu2
U
2.00 · 25.0%
Ge
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.3660
eV/atom
Corrected total energy
-71.8425
eV
Raw total energy
-71.8425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.7485
Total magnetisation
0.9763
μB

Additional Information

Prototype ID

ABC2_525_spg11

Decomposition

U2GeRu5 U4Ru3 U4Ge6Ru7

Computed at

2023-07-12 03:28:02.493109

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: agm005774137).

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 agm005774137
data_agm005774137
_cell_length_a     4.90940
_cell_length_b     4.63867
_cell_length_c     6.14992
_cell_angle_alpha  90.00000
_cell_angle_beta   103.07168
_cell_angle_gamma  90.00000
_cell_volume       136.42339
_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 0.81731 0.25000 0.78144 1.00000
  U2 U 0.18269 0.75000 0.21856 1.00000
  Ge1 Ge 0.25635 0.75000 0.71239 1.00000
  Ge2 Ge 0.74365 0.25000 0.28761 1.00000
  Ru1 Ru 0.31817 0.25000 0.48970 1.00000
  Ru2 Ru 0.68183 0.75000 0.51030 1.00000
  Ru3 Ru 0.30607 0.25000 0.95176 1.00000
  Ru4 Ru 0.69393 0.75000 0.04824 1.00000
Get direct link