Navigation

HEAS Data Platform · Materials Science Database

UGa2Pd3

Alexandria ALEX

Alex-ID: agm034458062 · Space group: C2/m (#12)

Basic Information

Formula
UGa2Pd3
Alex-ID
agm034458062
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.13
ų
Cell a
8.3907
Å
Cell b
8.3907
Å
Cell c
9.9255
Å
α angle
82.95
°
β angle
97.05
°
γ angle
152.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGa2Pd3
U
3.00 · 16.7%
Ga
6.00 · 33.3%
Pd
9.00 · 50.0%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.4465
eV/atom
Corrected total energy
-106.8137
eV
Raw total energy
-106.8137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
26.3232
Total magnetisation
7.5136
μB

Additional Information

Prototype ID

AB2C3_4673_spg12

Decomposition

GaPd UPd

Computed at

2025-04-14 03:20:22

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: agm034458062).

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 agm034458062
data_agm034458062
_cell_length_a     8.39073
_cell_length_b     8.39073
_cell_length_c     9.92550
_cell_angle_alpha  82.95192
_cell_angle_beta   97.04808
_cell_angle_gamma  152.21526
_cell_volume       323.13303
_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 0.12137 0.87863 0.16689 1.00000
  U2 U 0.87863 0.12137 0.83311 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.19946 0.80054 0.54903 1.00000
  Ga2 Ga 0.80054 0.19946 0.45097 1.00000
  Ga3 Ga 0.50570 0.49430 0.73991 1.00000
  Ga4 Ga 0.49430 0.50570 0.26009 1.00000
  Ga5 Ga 0.32055 0.67945 0.06482 1.00000
  Ga6 Ga 0.67945 0.32055 0.93518 1.00000
  Pd1 Pd 0.07885 0.92115 0.85964 1.00000
  Pd2 Pd 0.92115 0.07885 0.14036 1.00000
  Pd3 Pd 0.25105 0.74895 0.81451 1.00000
  Pd4 Pd 0.74895 0.25105 0.18549 1.00000
  Pd5 Pd 0.64657 0.35343 0.67138 1.00000
  Pd6 Pd 0.35343 0.64657 0.32862 1.00000
  Pd7 Pd 0.50000 0.50000 0.00000 1.00000
  Pd8 Pd 0.36171 0.63829 0.61051 1.00000
  Pd9 Pd 0.63829 0.36171 0.38949 1.00000
Get direct link