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Ca4Al13Pt9

Alexandria ALEX

Alex-ID: agm008602754 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ca4Al13Pt9
Alex-ID
agm008602754
Elements
3
Sites
26
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
474.28
ų
Cell a
11.5398
Å
Cell b
11.5398
Å
Cell c
4.1125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Al13Pt9
Ca
4.00 · 15.4%
Al
13.00 · 50.0%
Pt
9.00 · 34.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9810
eV/atom
Corrected total energy
-136.9983
eV
Raw total energy
-136.9983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C13_2_spg187

Decomposition

Ca4Al13Pt9

Computed at

2024-10-02 14:01:18.867695

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: agm008602754).

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 agm008602754
data_agm008602754
_cell_length_a     11.53982
_cell_length_b     11.53982
_cell_length_c     4.11253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       474.28355
_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 0.53774 0.46226 0.50000 1.00000
  Ca2 Ca 0.92452 0.46226 0.50000 1.00000
  Ca3 Ca 0.53774 0.07548 0.50000 1.00000
  Ca4 Ca 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.28398 0.95800 0.00000 1.00000
  Al2 Al 0.04200 0.32598 0.00000 1.00000
  Al3 Al 0.28398 0.32598 0.00000 1.00000
  Al4 Al 0.67402 0.71602 0.00000 1.00000
  Al5 Al 0.50000 0.75000 0.50000 1.00000
  Al6 Al 0.25000 0.50000 0.50000 1.00000
  Al7 Al 0.04200 0.71602 0.00000 1.00000
  Al8 Al 0.86351 0.72703 0.50000 1.00000
  Al9 Al 0.25000 0.75000 0.50000 1.00000
  Al10 Al 0.67402 0.95800 0.00000 1.00000
  Al11 Al 0.86351 0.13649 0.50000 1.00000
  Al12 Al 0.27297 0.13649 0.50000 1.00000
  Al13 Al 0.66667 0.33333 0.00000 1.00000
  Pt1 Pt 0.79006 0.20994 0.00000 1.00000
  Pt2 Pt 0.16581 0.58290 0.00000 1.00000
  Pt3 Pt 0.79006 0.58013 0.00000 1.00000
  Pt4 Pt 0.41710 0.83419 0.00000 1.00000
  Pt5 Pt 0.41710 0.58290 0.00000 1.00000
  Pt6 Pt 0.12327 0.24653 0.50000 1.00000
  Pt7 Pt 0.41987 0.20994 0.00000 1.00000
  Pt8 Pt 0.12327 0.87673 0.50000 1.00000
  Pt9 Pt 0.75347 0.87673 0.50000 1.00000
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