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USnPd2

Alexandria ALEX

Alex-ID: agm005774386 · Space group: P2_1/m (#11)

Basic Information

Formula
USnPd2
Alex-ID
agm005774386
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
161.58
ų
Cell a
5.0722
Å
Cell b
4.6802
Å
Cell c
6.8523
Å
α angle
90.00
°
β angle
96.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USnPd2
U
2.00 · 25.0%
Sn
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.4206
eV/atom
Corrected total energy
-54.7179
eV
Raw total energy
-54.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
12.9825
Total magnetisation
4.2865
μB

Additional Information

Prototype ID

ABC2_3071_spg6

Decomposition

SnPd UPd

Computed at

2023-07-13 07:23:08.591155

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: agm005774386).

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 agm005774386
data_agm005774386
_cell_length_a     5.07225
_cell_length_b     4.68020
_cell_length_c     6.85231
_cell_angle_alpha  90.00000
_cell_angle_beta   96.61719
_cell_angle_gamma  90.00000
_cell_volume       161.58407
_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 0.79267 0.25000 0.77263 1.00000
  U2 U 0.20733 0.75000 0.22737 1.00000
  Sn1 Sn 0.23916 0.75000 0.72303 1.00000
  Sn2 Sn 0.76084 0.25000 0.27697 1.00000
  Pd1 Pd 0.30179 0.25000 0.48505 1.00000
  Pd2 Pd 0.69821 0.75000 0.51495 1.00000
  Pd3 Pd 0.32040 0.25000 0.96746 1.00000
  Pd4 Pd 0.67960 0.75000 0.03254 1.00000
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