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UGa2Pd3

Alexandria ALEX

Alex-ID: agm033378367 · Space group: Cmmm (#65)

Basic Information

Formula
UGa2Pd3
Alex-ID
agm033378367
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
106.73
ų
Cell a
5.2318
Å
Cell b
5.2318
Å
Cell c
4.4624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGa2Pd3
U
1.00 · 16.7%
Ga
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-0.4588
eV/atom
Corrected total energy
-35.6782
eV
Raw total energy
-35.6782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
10.2233
Total magnetisation
2.5378
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

GaPd UPd

Computed at

2024-09-13 14:01:34.547195

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: agm033378367).

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 agm033378367
data_agm033378367
_cell_length_a     5.23183
_cell_length_b     5.23183
_cell_length_c     4.46240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.09886
_cell_volume       106.72796
_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 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.18160 0.81840 0.00000 1.00000
  Pd2 Pd 0.81840 0.18160 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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