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UPd3

Alexandria ALEX

Alex-ID: agm005283707 · Space group: P6_3/mmc (#194)

Basic Information

Formula
UPd3
Alex-ID
agm005283707
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
285.62
ų
Cell a
5.8445
Å
Cell b
5.8445
Å
Cell c
9.6551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPd3
U
4.00 · 25.0%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5214
eV/atom
Corrected total energy
-115.8097
eV
Raw total energy
-115.8097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
24.4961
Total magnetisation
8.6258
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

UPd3

Computed at

2023-05-07 10:25:05.834750

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: agm005283707).

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 agm005283707
data_agm005283707
_cell_length_a     5.84453
_cell_length_b     5.84453
_cell_length_c     9.65510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       285.61890
_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 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  U3 U 0.33333 0.66667 0.75000 1.00000
  U4 U 0.66667 0.33333 0.25000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.50000 0.00000 0.00000 1.00000
  Pd6 Pd 0.00000 0.50000 0.00000 1.00000
  Pd7 Pd 0.17197 0.82803 0.25000 1.00000
  Pd8 Pd 0.17197 0.34394 0.25000 1.00000
  Pd9 Pd 0.65606 0.82803 0.25000 1.00000
  Pd10 Pd 0.82803 0.17197 0.75000 1.00000
  Pd11 Pd 0.82803 0.65606 0.75000 1.00000
  Pd12 Pd 0.34394 0.17197 0.75000 1.00000
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