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UGaPd2

Alexandria ALEX

Alex-ID: agm005774570 · Space group: P-1 (#2)

Basic Information

Formula
UGaPd2
Alex-ID
agm005774570
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.85
ų
Cell a
6.6668
Å
Cell b
4.7431
Å
Cell c
4.7920
Å
α angle
78.19
°
β angle
87.61
°
γ angle
107.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGaPd2
U
2.00 · 25.0%
Ga
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.4389
eV/atom
Corrected total energy
-52.9173
eV
Raw total energy
-52.9173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.6077
Total magnetisation
3.8308
μB

Additional Information

Prototype ID

ABC2_3139_spg2

Decomposition

GaPd UPd

Computed at

2023-07-12 02:21:32.461045

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: agm005774570).

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 agm005774570
data_agm005774570
_cell_length_a     6.66678
_cell_length_b     4.74306
_cell_length_c     4.79198
_cell_angle_alpha  78.18679
_cell_angle_beta   87.60975
_cell_angle_gamma  107.17870
_cell_volume       140.85244
_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 0.93534 0.26244 0.88537 1.00000
  U2 U 0.06466 0.73756 0.11463 1.00000
  Ga1 Ga 0.36944 0.73470 0.64271 1.00000
  Ga2 Ga 0.63056 0.26530 0.35729 1.00000
  Pd1 Pd 0.20189 0.21598 0.39801 1.00000
  Pd2 Pd 0.79811 0.78402 0.60199 1.00000
  Pd3 Pd 0.44406 0.24668 0.86341 1.00000
  Pd4 Pd 0.55594 0.75332 0.13659 1.00000
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