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Y7U3Pd4

Alexandria ALEX

Alex-ID: agm010090165 · Space group: C2/m (#12)

Basic Information

Formula
Y7U3Pd4
Alex-ID
agm010090165
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.87
ų
Cell a
9.1275
Å
Cell b
9.1275
Å
Cell c
9.2850
Å
α angle
59.53
°
β angle
59.53
°
γ angle
32.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7U3Pd4
Y
7.00 · 50.0%
U
3.00 · 21.4%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3507
eV/atom
Formation energy
-0.1782
eV/atom
Corrected total energy
-102.3726
eV
Raw total energy
-102.3726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
24.8167
Total magnetisation
7.4574
μB

Additional Information

Prototype ID

A3B4C7_167_spg12

Decomposition

Y3Pd U YPd

Computed at

2024-06-06 14:04:39.038282

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: agm010090165).

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 agm010090165
data_agm010090165
_cell_length_a     9.12747
_cell_length_b     9.12747
_cell_length_c     9.28502
_cell_angle_alpha  59.52702
_cell_angle_beta   59.52702
_cell_angle_gamma  32.06823
_cell_volume       348.86756
_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 0.11341 0.11341 0.74033 1.00000
  Y2 Y 0.66974 0.66974 0.38161 1.00000
  Y3 Y 0.27961 0.27961 0.08286 1.00000
  Y4 Y 0.88659 0.88659 0.25967 1.00000
  Y5 Y 0.72039 0.72039 0.91714 1.00000
  Y6 Y 0.00000 0.00000 0.50000 1.00000
  Y7 Y 0.33026 0.33026 0.61839 1.00000
  U1 U 0.51957 0.51957 0.25263 1.00000
  U2 U 0.48043 0.48043 0.74737 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.10428 0.10428 0.07793 1.00000
  Pd2 Pd 0.89572 0.89572 0.92207 1.00000
  Pd3 Pd 0.72268 0.72268 0.61865 1.00000
  Pd4 Pd 0.27732 0.27732 0.38135 1.00000
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