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Ca(Al3Pd)4

Alexandria ALEX

Alex-ID: agm003590959 · Space group: Im-3 (#204)

Basic Information

Formula
Ca(Al3Pd)4
Alex-ID
agm003590959
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
341.39
ų
Cell a
7.6259
Å
Cell b
7.6259
Å
Cell c
7.6259
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Al3Pd)4
Ca
1.00 · 5.9%
Al
12.00 · 70.6%
Pd
4.00 · 23.5%

Energy & Stability

Energy above hull
0.3966
eV/atom
Formation energy
-0.1540
eV/atom
Corrected total energy
-70.3386
eV
Raw total energy
-70.3386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Al21Pd8 Ca2(Al3Pd)3 Al

Computed at

2022-04-03 23:18:23.433300

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: agm003590959).

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 agm003590959
data_agm003590959
_cell_length_a     7.62588
_cell_length_b     7.62588
_cell_length_c     7.62588
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       341.38804
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.84121 0.34424 0.18545 1.00000
  Al2 Al 0.34424 0.50303 0.15879 1.00000
  Al3 Al 0.81455 0.15879 0.65576 1.00000
  Al4 Al 0.34424 0.18545 0.84121 1.00000
  Al5 Al 0.18545 0.84121 0.34424 1.00000
  Al6 Al 0.65576 0.49697 0.84121 1.00000
  Al7 Al 0.50303 0.15879 0.34424 1.00000
  Al8 Al 0.49697 0.84121 0.65576 1.00000
  Al9 Al 0.65576 0.81455 0.15879 1.00000
  Al10 Al 0.84121 0.65576 0.49697 1.00000
  Al11 Al 0.15879 0.34424 0.50303 1.00000
  Al12 Al 0.15879 0.65576 0.81455 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
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