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U3Pa5W

Alexandria ALEX

Alex-ID: agm072431815 · Space group: P1 (#1)

Basic Information

Formula
U3Pa5W
Alex-ID
agm072431815
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
202.24
ų
Cell a
6.0432
Å
Cell b
5.3936
Å
Cell c
7.2593
Å
α angle
74.43
°
β angle
87.36
°
γ angle
62.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Pa5W
U
3.00 · 33.3%
Pa
5.00 · 55.6%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
0.1298
eV/atom
Corrected total energy
-93.1431
eV
Raw total energy
-93.1431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1076_spg8

Decomposition

U Pa W

Computed at

2024-09-25 06:24:24.884785

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: agm072431815).

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 agm072431815
data_agm072431815
_cell_length_a     6.04319
_cell_length_b     5.39364
_cell_length_c     7.25932
_cell_angle_alpha  74.43157
_cell_angle_beta   87.35590
_cell_angle_gamma  62.96785
_cell_volume       202.23817
_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 0.32867 0.65360 0.44304 1.00000
  U2 U 0.93516 0.37558 0.57134 1.00000
  U3 U 0.40520 0.96040 0.63005 1.00000
  Pa1 Pa 0.79947 0.03190 0.34531 1.00000
  Pa2 Pa 0.20825 0.35523 0.20473 1.00000
  Pa3 Pa 0.99110 0.68462 0.79044 1.00000
  Pa4 Pa 0.63805 0.69145 0.12457 1.00000
  Pa5 Pa 0.55576 0.32382 0.87883 1.00000
  W1 W 0.10317 0.02194 0.99336 1.00000
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