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U3(SnPd)4

Alexandria ALEX

Alex-ID: agm002234293 · Space group: Immm (#71)

Basic Information

Formula
U3(SnPd)4
Alex-ID
agm002234293
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
232.16
ų
Cell a
3.1490
Å
Cell b
4.7896
Å
Cell c
15.6575
Å
α angle
98.80
°
β angle
95.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(SnPd)4
U
3.00 · 27.3%
Sn
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-0.2969
eV/atom
Corrected total energy
-73.9127
eV
Raw total energy
-73.9126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
13.4813
Total magnetisation
8.2759
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

USnPd SnPd

Computed at

2018-07-16 09:52:54

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: agm002234293).

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 agm002234293
data_agm002234293
_cell_length_a     3.14901
_cell_length_b     4.78956
_cell_length_c     15.65751
_cell_angle_alpha  98.80477
_cell_angle_beta   95.77658
_cell_angle_gamma  89.99911
_cell_volume       232.15594
_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 0.85736 0.35738 0.71496 1.00000
  U2 U 0.14261 0.64259 0.28504 1.00000
  U3 U 0.99998 1.00000 1.00000 1.00000
  Sn1 Sn 0.44830 0.44842 0.89671 1.00000
  Sn2 Sn 0.55167 0.55157 0.10329 1.00000
  Sn3 Sn 0.69151 0.19139 0.38271 1.00000
  Sn4 Sn 0.30847 0.80857 0.61730 1.00000
  Pd1 Pd 0.40181 0.90175 0.80359 1.00000
  Pd2 Pd 0.73235 0.73233 0.46470 1.00000
  Pd3 Pd 0.26762 0.26763 0.53531 1.00000
  Pd4 Pd 0.59817 0.09824 0.19642 1.00000
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