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USi2Pd3

Alexandria ALEX

Alex-ID: agm017271774 · Space group: C2/m (#12)

Basic Information

Formula
USi2Pd3
Alex-ID
agm017271774
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.58
ų
Cell a
8.2577
Å
Cell b
8.2577
Å
Cell c
7.3958
Å
α angle
60.69
°
β angle
119.31
°
γ angle
151.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USi2Pd3
U
2.00 · 16.7%
Si
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.5571
eV/atom
Corrected total energy
-82.1105
eV
Raw total energy
-82.1105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
21.5629
Total magnetisation
4.7953
μB

Additional Information

Prototype ID

AB2C3_1795_spg2

Decomposition

USiPd SiPd2

Computed at

2025-04-14 08:12:57

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: agm017271774).

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 agm017271774
data_agm017271774
_cell_length_a     8.25773
_cell_length_b     8.25773
_cell_length_c     7.39575
_cell_angle_alpha  60.69489
_cell_angle_beta   119.30511
_cell_angle_gamma  151.97721
_cell_volume       204.58083
_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 0.15319 0.84681 0.73533 1.00000
  U2 U 0.84681 0.15319 0.26467 1.00000
  Si1 Si 0.51839 0.48161 0.36993 1.00000
  Si2 Si 0.48161 0.51839 0.63007 1.00000
  Si3 Si 0.19278 0.80722 0.19144 1.00000
  Si4 Si 0.80722 0.19278 0.80856 1.00000
  Pd1 Pd 0.68349 0.31651 0.43557 1.00000
  Pd2 Pd 0.04294 0.95706 0.22193 1.00000
  Pd3 Pd 0.39727 0.60273 0.99834 1.00000
  Pd4 Pd 0.60273 0.39727 0.00166 1.00000
  Pd5 Pd 0.95706 0.04294 0.77807 1.00000
  Pd6 Pd 0.31651 0.68349 0.56443 1.00000
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