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CaUPd14

Alexandria ALEX

Alex-ID: agm005779506 · Space group: P4/mmm (#123)

Basic Information

Formula
CaUPd14
Alex-ID
agm005779506
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
261.94
ų
Cell a
5.8092
Å
Cell b
5.8092
Å
Cell c
7.7621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaUPd14
Ca
1.00 · 6.3%
U
1.00 · 6.3%
Pd
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.3091
eV/atom
Corrected total energy
-90.9354
eV
Raw total energy
-90.9354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.2037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

CaPd3 UPd8 Pd

Computed at

2023-07-18 14:37:23.710103

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: agm005779506).

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 agm005779506
data_agm005779506
_cell_length_a     5.80921
_cell_length_b     5.80921
_cell_length_c     7.76205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00043
_cell_volume       261.94496
_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
  Ca1 Ca 0.37500 0.37500 0.50000 1.00000
  U1 U 0.87500 0.87500 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 0.63167 0.11834 0.24698 1.00000
  Pd8 Pd 0.63167 0.11834 0.75302 1.00000
  Pd9 Pd 0.11834 0.63167 0.24698 1.00000
  Pd10 Pd 0.11834 0.63167 0.75302 1.00000
  Pd11 Pd 0.63159 0.63159 0.24700 1.00000
  Pd12 Pd 0.63159 0.63159 0.75300 1.00000
  Pd13 Pd 0.11841 0.11841 0.24701 1.00000
  Pd14 Pd 0.11841 0.11841 0.75299 1.00000
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