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Pa5AlCd3

Alexandria ALEX

Alex-ID: agm072590533 · Space group: Cm (#8)

Basic Information

Formula
Pa5AlCd3
Alex-ID
agm072590533
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
212.81
ų
Cell a
5.4240
Å
Cell b
5.4240
Å
Cell c
8.5336
Å
α angle
83.93
°
β angle
83.93
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5AlCd3
Pa
5.00 · 55.6%
Al
1.00 · 11.1%
Cd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
0.0803
eV/atom
Corrected total energy
-53.2872
eV
Raw total energy
-53.2872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.5584
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C5_337_spg8

Decomposition

Pa7Al PaAl2 Cd

Computed at

2024-09-23 12:43:38.795351

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: agm072590533).

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 agm072590533
data_agm072590533
_cell_length_a     5.42396
_cell_length_b     5.42396
_cell_length_c     8.53355
_cell_angle_alpha  83.93336
_cell_angle_beta   83.93336
_cell_angle_gamma  119.86813
_cell_volume       212.80652
_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
  Pa1 Pa 0.11160 0.11160 0.20929 1.00000
  Pa2 Pa 0.55380 0.22049 0.89380 1.00000
  Pa3 Pa 0.45065 0.78026 0.21762 1.00000
  Pa4 Pa 0.22049 0.55380 0.89380 1.00000
  Pa5 Pa 0.78026 0.45065 0.21762 1.00000
  Al1 Al 0.88872 0.88872 0.88481 1.00000
  Cd1 Cd 0.67524 0.99810 0.56215 1.00000
  Cd2 Cd 0.99810 0.67524 0.56215 1.00000
  Cd3 Cd 0.32503 0.32503 0.56074 1.00000
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