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U2NbAl9

Alexandria ALEX

Alex-ID: agm101656015 · Space group: P6/mmm (#191)

Basic Information

Formula
U2NbAl9
Alex-ID
agm101656015
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
219.72
ų
Cell a
9.5414
Å
Cell b
9.5414
Å
Cell c
2.7868
Å
α angle
90.03
°
β angle
89.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2NbAl9
U
2.00 · 16.7%
Nb
1.00 · 8.3%
Al
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.1341
eV/atom
Corrected total energy
-67.9655
eV
Raw total energy
-67.9654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
12.2579
Total magnetisation
4.2561
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

U(NbAl10)2 UAl2 NbAl3

Computed at

2025-05-18 10:33:23

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: agm101656015).

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 agm101656015
data_agm101656015
_cell_length_a     9.54138
_cell_length_b     9.54138
_cell_length_c     2.78683
_cell_angle_alpha  90.03006
_cell_angle_beta   89.96994
_cell_angle_gamma  119.99904
_cell_volume       219.71937
_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 0.33333 0.66667 0.50288 1.00000
  U2 U 0.66667 0.33333 0.49712 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.16209 0.83791 0.00882 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.16200 0.32406 0.00641 1.00000
  Al5 Al 0.83791 0.16209 0.99118 1.00000
  Al6 Al 0.32406 0.16200 0.99359 1.00000
  Al7 Al 0.83800 0.67594 0.99359 1.00000
  Al8 Al 0.50000 0.00000 0.00000 1.00000
  Al9 Al 0.67594 0.83800 0.00641 1.00000
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