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U2SbPd7

Alexandria ALEX

Alex-ID: agm003513166 · Space group: Cmmm (#65)

Basic Information

Formula
U2SbPd7
Alex-ID
agm003513166
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
222.57
ų
Cell a
4.2177
Å
Cell b
8.0635
Å
Cell c
8.0635
Å
α angle
125.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2SbPd7
U
2.00 · 20.0%
Sb
1.00 · 10.0%
Pd
7.00 · 70.0%

Energy & Stability

Energy above hull
0.5667
eV/atom
Formation energy
0.0598
eV/atom
Corrected total energy
-62.4508
eV
Raw total energy
-62.4508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.2317
Total magnetisation
4.5351
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

U3Sb4Pd3 UPd3 Sb8Pd11

Computed at

2022-03-13 06:50:36.961795

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: agm003513166).

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 agm003513166
data_agm003513166
_cell_length_a     4.21772
_cell_length_b     8.06349
_cell_length_c     8.06350
_cell_angle_alpha  125.74829
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.56745
_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 0.50000 0.69139 0.30861 1.00000
  U2 U 0.50000 0.30861 0.69139 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.80916 0.19084 1.00000
  Pd2 Pd 0.00000 0.19084 0.80916 1.00000
  Pd3 Pd 0.50000 0.08341 0.29149 1.00000
  Pd4 Pd 0.50000 0.91659 0.70851 1.00000
  Pd5 Pd 0.50000 0.29149 0.08340 1.00000
  Pd6 Pd 0.50000 0.70851 0.91660 1.00000
  Pd7 Pd 0.50000 0.50000 0.50000 1.00000
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