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USbPd2

Alexandria ALEX

Alex-ID: agm005774752 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
USbPd2
Alex-ID
agm005774752
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
161.02
ų
Cell a
4.9718
Å
Cell b
4.7648
Å
Cell c
6.7970
Å
α angle
90.00
°
β angle
90.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USbPd2
U
2.00 · 25.0%
Sb
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.4268
eV/atom
Corrected total energy
-55.0070
eV
Raw total energy
-55.0070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
14.2669
Total magnetisation
4.5493
μB

Additional Information

Prototype ID

ABC2_956_spg59

Decomposition

U3Sb4Pd3 UPd3 Sb8Pd11

Computed at

2023-07-13 07:00:24.322283

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: agm005774752).

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 agm005774752
data_agm005774752
_cell_length_a     4.97177
_cell_length_b     4.76481
_cell_length_c     6.79701
_cell_angle_alpha  89.99996
_cell_angle_beta   90.11573
_cell_angle_gamma  90.00020
_cell_volume       161.01754
_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 0.79395 0.25000 0.75049 1.00000
  U2 U 0.20605 0.75000 0.24951 1.00000
  Sb1 Sb 0.23502 0.75000 0.74938 1.00000
  Sb2 Sb 0.76498 0.25000 0.25062 1.00000
  Pd1 Pd 0.30958 0.25000 0.50307 1.00000
  Pd2 Pd 0.69042 0.75000 0.49693 1.00000
  Pd3 Pd 0.31007 0.25000 0.99602 1.00000
  Pd4 Pd 0.68993 0.75000 0.00398 1.00000
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