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U(AsPd3)2

Alexandria ALEX

Alex-ID: agm005658015 · Space group: Immm (#71)

Basic Information

Formula
U(AsPd3)2
Alex-ID
agm005658015
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.29
ų
Cell a
4.5284
Å
Cell b
6.3204
Å
Cell c
6.3204
Å
α angle
75.69
°
β angle
69.05
°
γ angle
69.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(AsPd3)2
U
1.00 · 11.1%
As
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-0.3248
eV/atom
Corrected total energy
-54.6675
eV
Raw total energy
-54.6675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.8631
Total magnetisation
1.9025
μB

Additional Information

Prototype ID

AB2C6_695_spg12

Decomposition

UPd5 AsPd3 U(AsPd2)2

Computed at

2023-07-06 11:11:50.989547

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: agm005658015).

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 agm005658015
data_agm005658015
_cell_length_a     4.52843
_cell_length_b     6.32042
_cell_length_c     6.32042
_cell_angle_alpha  75.68673
_cell_angle_beta   69.05261
_cell_angle_gamma  69.05261
_cell_volume       156.29312
_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 1.00000 0.00000 0.00000 1.00000
  As1 As 0.32516 0.67487 0.67487 1.00000
  As2 As 0.67484 0.32513 0.32513 1.00000
  Pd1 Pd 0.17683 0.14266 0.50379 1.00000
  Pd2 Pd 0.82317 0.85734 0.49622 1.00000
  Pd3 Pd 0.82317 0.49622 0.85734 1.00000
  Pd4 Pd 0.50000 0.76721 0.23279 1.00000
  Pd5 Pd 0.50000 0.23279 0.76721 1.00000
  Pd6 Pd 0.17683 0.50379 0.14266 1.00000
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