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UVPd14

Alexandria ALEX

Alex-ID: agm005779315 · Space group: P4/mmm (#123)

Basic Information

Formula
UVPd14
Alex-ID
agm005779315
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
251.55
ų
Cell a
5.6936
Å
Cell b
5.6936
Å
Cell c
7.7598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UVPd14
U
1.00 · 6.3%
V
1.00 · 6.3%
Pd
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.2556
eV/atom
Corrected total energy
-97.1963
eV
Raw total energy
-97.1962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7299
Total magnetisation
0.8354
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

VPd5 VPd8 UPd8

Computed at

2023-07-19 05:12:56.093970

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: agm005779315).

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 agm005779315
data_agm005779315
_cell_length_a     5.69360
_cell_length_b     5.69360
_cell_length_c     7.75985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00018
_cell_volume       251.55184
_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 0.87500 0.87500 0.50000 1.00000
  V1 V 0.37500 0.37500 0.50000 1.00000
  Pd1 Pd 0.87500 0.87500 0.00000 1.00000
  Pd2 Pd 0.37500 0.37500 0.00000 1.00000
  Pd3 Pd 0.87500 0.37500 0.50000 1.00000
  Pd4 Pd 0.87500 0.37500 0.00000 1.00000
  Pd5 Pd 0.37500 0.87500 0.50000 1.00000
  Pd6 Pd 0.37500 0.87500 0.00000 1.00000
  Pd7 Pd 0.62193 0.12807 0.25629 1.00000
  Pd8 Pd 0.62193 0.12807 0.74371 1.00000
  Pd9 Pd 0.12807 0.62193 0.25629 1.00000
  Pd10 Pd 0.12807 0.62193 0.74371 1.00000
  Pd11 Pd 0.62189 0.62189 0.25629 1.00000
  Pd12 Pd 0.62189 0.62189 0.74371 1.00000
  Pd13 Pd 0.12812 0.12812 0.25630 1.00000
  Pd14 Pd 0.12812 0.12812 0.74370 1.00000
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