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Ca4AlPd2

Alexandria ALEX

Alex-ID: agm096775868 · Space group: P1 (#1)

Basic Information

Formula
Ca4AlPd2
Alex-ID
agm096775868
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.41
ų
Cell a
4.8465
Å
Cell b
5.2545
Å
Cell c
8.1357
Å
α angle
99.03
°
β angle
91.86
°
γ angle
91.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4AlPd2
Ca
4.00 · 57.1%
Al
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-0.4272
eV/atom
Corrected total energy
-25.1297
eV
Raw total energy
-25.1297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3664_spg65

Decomposition

Ca2AlPd2 Ca2Al3Pd Ca5Pd2

Computed at

2025-04-10 14:00:02

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: agm096775868).

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 agm096775868
data_agm096775868
_cell_length_a     4.84651
_cell_length_b     5.25453
_cell_length_c     8.13568
_cell_angle_alpha  99.02831
_cell_angle_beta   91.86022
_cell_angle_gamma  91.50597
_cell_volume       204.40624
_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 0.26870 0.45763 0.79904 1.00000
  Ca2 Ca 0.28012 0.15070 0.35495 1.00000
  Ca3 Ca 0.79652 0.90903 0.65374 1.00000
  Ca4 Ca 0.81737 0.56426 0.17095 1.00000
  Al1 Al 0.52046 0.01356 0.99929 1.00000
  Pd1 Pd 0.02266 0.02422 0.00375 1.00000
  Pd2 Pd 0.79418 0.38059 0.51828 1.00000
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