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YU7Pd3

Alexandria ALEX

Alex-ID: agm012828673 · Space group: Cm (#8)

Basic Information

Formula
YU7Pd3
Alex-ID
agm012828673
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
227.80
ų
Cell a
5.6510
Å
Cell b
5.6510
Å
Cell c
9.2427
Å
α angle
74.46
°
β angle
74.46
°
γ angle
116.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YU7Pd3
Y
1.00 · 9.1%
U
7.00 · 63.6%
Pd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2953
eV/atom
Formation energy
-0.0383
eV/atom
Corrected total energy
-101.4798
eV
Raw total energy
-101.4798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
26.0711
Total magnetisation
4.0203
μB

Additional Information

Prototype ID

AB3C7_649_spg8

Decomposition

Y3Pd4 UPd U

Computed at

2024-06-28 11:54:59.275673

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: agm012828673).

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 agm012828673
data_agm012828673
_cell_length_a     5.65103
_cell_length_b     5.65103
_cell_length_c     9.24268
_cell_angle_alpha  74.45542
_cell_angle_beta   74.45542
_cell_angle_gamma  116.34576
_cell_volume       227.80224
_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
  Y1 Y 0.11239 0.11239 0.31415 1.00000
  U1 U 0.77536 0.77536 0.07658 1.00000
  U2 U 0.47554 0.47554 0.49377 1.00000
  U3 U 0.28532 0.28532 0.85675 1.00000
  U4 U 0.23945 0.68437 0.95267 1.00000
  U5 U 0.68437 0.23945 0.95267 1.00000
  U6 U 0.03252 0.51451 0.63188 1.00000
  U7 U 0.51451 0.03252 0.63188 1.00000
  Pd1 Pd 0.88059 0.88059 0.72488 1.00000
  Pd2 Pd 0.10838 0.61864 0.29190 1.00000
  Pd3 Pd 0.61864 0.10838 0.29190 1.00000
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