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CaAlPd3

Alexandria ALEX

Alex-ID: agm003720135 · Space group: Cm (#8)

Basic Information

Formula
CaAlPd3
Alex-ID
agm003720135
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
184.71
ų
Cell a
5.7851
Å
Cell b
5.7853
Å
Cell c
7.7655
Å
α angle
60.25
°
β angle
60.25
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAlPd3
Ca
2.00 · 20.0%
Al
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.7149
eV/atom
Corrected total energy
-49.8014
eV
Raw total energy
-49.8014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0759
eV
DOS at Fermi level
2.3029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4927_spg8

Decomposition

AlPd2 Ca3Al2Pd7

Computed at

2022-04-15 09:35:08.123575

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: agm003720135).

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 agm003720135
data_agm003720135
_cell_length_a     5.78513
_cell_length_b     5.78530
_cell_length_c     7.76549
_cell_angle_alpha  60.25199
_cell_angle_beta   60.25318
_cell_angle_gamma  60.16784
_cell_volume       184.71079
_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 0.52373 0.65039 0.36635 1.00000
  Ca2 Ca 0.61665 0.74323 0.80114 1.00000
  Al1 Al 0.98908 0.11579 0.67695 1.00000
  Al2 Al 0.93696 0.06365 0.08822 1.00000
  Pd1 Pd 0.02636 0.15308 0.33462 1.00000
  Pd2 Pd 0.53071 0.17322 0.98151 1.00000
  Pd3 Pd 0.04652 0.65741 0.98149 1.00000
  Pd4 Pd 0.20361 0.33015 0.74938 1.00000
  Pd5 Pd 0.01773 0.61837 0.39060 1.00000
  Pd6 Pd 0.49168 0.14440 0.39061 1.00000
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