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U6NbRh

Alexandria ALEX

Alex-ID: agm014893540 · Space group: C2/c (#15)

Basic Information

Formula
U6NbRh
Alex-ID
agm014893540
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
318.41
ų
Cell a
5.8521
Å
Cell b
5.8521
Å
Cell c
10.1192
Å
α angle
77.84
°
β angle
77.84
°
γ angle
102.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6NbRh
U
12.00 · 75.0%
Nb
2.00 · 12.5%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-170.2209
eV
Raw total energy
-170.2209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
40.8354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1488_spg15

Decomposition

Nb15Rh U URh

Computed at

2024-11-08 03:31:42.217058

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: agm014893540).

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 agm014893540
data_agm014893540
_cell_length_a     5.85210
_cell_length_b     5.85210
_cell_length_c     10.11916
_cell_angle_alpha  77.83730
_cell_angle_beta   77.83730
_cell_angle_gamma  102.60732
_cell_volume       318.41316
_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 0.04387 0.67616 0.86881 1.00000
  U2 U 0.95613 0.32384 0.13119 1.00000
  U3 U 0.32384 0.95613 0.63119 1.00000
  U4 U 0.67616 0.04387 0.36881 1.00000
  U5 U 0.70371 0.81792 0.70395 1.00000
  U6 U 0.29629 0.18208 0.29605 1.00000
  U7 U 0.18208 0.29629 0.79605 1.00000
  U8 U 0.81792 0.70371 0.20395 1.00000
  U9 U 0.03136 0.73671 0.50701 1.00000
  U10 U 0.96864 0.26329 0.49299 1.00000
  U11 U 0.26329 0.96864 0.99299 1.00000
  U12 U 0.73671 0.03136 0.00701 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.68271 0.31729 0.75000 1.00000
  Rh2 Rh 0.31729 0.68271 0.25000 1.00000
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