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CaAl11Pt

Alexandria ALEX

Alex-ID: agm005693818 · Space group: C2/m (#12)

Basic Information

Formula
CaAl11Pt
Alex-ID
agm005693818
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.39
ų
Cell a
5.2049
Å
Cell b
7.2637
Å
Cell c
6.9089
Å
α angle
83.12
°
β angle
67.87
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl11Pt
Ca
1.00 · 7.7%
Al
11.00 · 84.6%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.2325
eV/atom
Corrected total energy
-52.3136
eV
Raw total energy
-52.3136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

CaAl2 Ca2(Al3Pt)3 Al

Computed at

2023-06-29 13:37:43.558546

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: agm005693818).

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 agm005693818
data_agm005693818
_cell_length_a     5.20493
_cell_length_b     7.26367
_cell_length_c     6.90891
_cell_angle_alpha  83.11647
_cell_angle_beta   67.87169
_cell_angle_gamma  71.44732
_cell_volume       229.39020
_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 0.28034 0.22568 0.21808 1.00000
  Al2 Al 0.71966 0.77432 0.78192 1.00000
  Al3 Al 0.50158 0.77432 0.21808 1.00000
  Al4 Al 0.49842 0.22568 0.78192 1.00000
  Al5 Al 0.34891 0.64334 0.64707 1.00000
  Al6 Al 0.65109 0.35666 0.35293 1.00000
  Al7 Al 0.00402 0.35666 0.64707 1.00000
  Al8 Al 0.99598 0.64334 0.35293 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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