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UNbRu2

Alexandria ALEX

Alex-ID: agm002294520 · Space group: C2/m (#12)

Basic Information

Formula
UNbRu2
Alex-ID
agm002294520
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.97
ų
Cell a
4.8984
Å
Cell b
4.4255
Å
Cell c
4.9763
Å
α angle
62.48
°
β angle
53.24
°
γ angle
55.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNbRu2
Ru
2.00 · 50.0%
Nb
1.00 · 25.0%
U
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-40.4363
eV
Raw total energy
-40.4363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.0464
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

ABC2_38_spg166

Decomposition

U4Ru3 Nb3Ru URu2

Computed at

2018-12-17 11:11:17

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: agm002294520).

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 agm002294520
data_agm002294520
_cell_length_a     4.89842
_cell_length_b     4.42548
_cell_length_c     4.97633
_cell_angle_alpha  62.48478
_cell_angle_beta   53.24372
_cell_angle_gamma  55.48777
_cell_volume       69.97235
_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
  Ru1 Ru 0.96993 0.97014 0.02995 1.00000
  Ru2 Ru 0.53009 0.52986 0.47005 1.00000
  Nb1 Nb 0.75001 0.75000 0.75000 1.00000
  U1 U 0.25001 0.25000 0.25000 1.00000
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