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Ca2Al12Pd7

Alexandria ALEX

Alex-ID: agm005669902 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ca2Al12Pd7
Alex-ID
agm005669902
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
360.41
ų
Cell a
4.1800
Å
Cell b
9.9780
Å
Cell c
9.9780
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Al12Pd7
Ca
2.00 · 9.5%
Al
12.00 · 57.1%
Pd
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.7244
eV/atom
Corrected total energy
-100.5125
eV
Raw total energy
-100.5124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

CaAl2Pd Ca2(Al3Pd)3 AlPd

Computed at

2023-06-21 05:00:28.320913

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: agm005669902).

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 agm005669902
data_agm005669902
_cell_length_a     4.18001
_cell_length_b     9.97795
_cell_length_c     9.97795
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.40513
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.66667 0.33333 1.00000
  Al1 Al 0.50000 0.93325 0.61584 1.00000
  Al2 Al 0.50000 0.68259 0.06675 1.00000
  Al3 Al 0.50000 0.38416 0.31741 1.00000
  Al4 Al 0.50000 0.25479 0.78856 1.00000
  Al5 Al 0.50000 0.53377 0.74521 1.00000
  Al6 Al 0.50000 0.21144 0.46623 1.00000
  Al7 Al 0.00000 0.04108 0.50469 1.00000
  Al8 Al 0.00000 0.46361 0.95892 1.00000
  Al9 Al 0.00000 0.49531 0.53639 1.00000
  Al10 Al 0.00000 0.82277 0.72294 1.00000
  Al11 Al 0.00000 0.90017 0.17723 1.00000
  Al12 Al 0.00000 0.27706 0.09983 1.00000
  Pd1 Pd 0.00000 0.33333 0.66667 1.00000
  Pd2 Pd 0.00000 0.11000 0.79428 1.00000
  Pd3 Pd 0.00000 0.68428 0.89000 1.00000
  Pd4 Pd 0.00000 0.20572 0.31572 1.00000
  Pd5 Pd 0.50000 0.65995 0.57331 1.00000
  Pd6 Pd 0.50000 0.91335 0.34004 1.00000
  Pd7 Pd 0.50000 0.42669 0.08665 1.00000
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