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CaAl4Pt

Alexandria ALEX

Alex-ID: agm002196152 · Space group: Cmcm (#63)

Basic Information

Formula
CaAl4Pt
Alex-ID
agm002196152
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.93
ų
Cell a
4.2314
Å
Cell b
6.7962
Å
Cell c
8.1705
Å
α angle
90.00
°
β angle
105.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl4Pt
Ca
2.00 · 16.7%
Al
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.6158
eV/atom
Corrected total energy
-53.5337
eV
Raw total energy
-53.5337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1328
eV
DOS at Fermi level
4.3002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

CaAl2 Ca2(Al3Pt)3 Al

Computed at

2018-07-16 13:26:43

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: agm002196152).

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 agm002196152
data_agm002196152
_cell_length_a     4.23136
_cell_length_b     6.79623
_cell_length_c     8.17053
_cell_angle_alpha  90.00001
_cell_angle_beta   105.02857
_cell_angle_gamma  90.00000
_cell_volume       226.92627
_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 0.12322 0.25058 0.24383 1.00000
  Ca2 Ca 0.87838 0.75058 0.75342 1.00000
  Al1 Al 0.68340 0.55165 0.36468 1.00000
  Al2 Al 0.93332 0.25056 0.86368 1.00000
  Al3 Al 0.31819 0.05165 0.63258 1.00000
  Al4 Al 0.50082 0.00059 0.99862 1.00000
  Al5 Al 0.06835 0.75056 0.13357 1.00000
  Al6 Al 0.31819 0.44951 0.63258 1.00000
  Al7 Al 0.68340 0.94951 0.36468 1.00000
  Al8 Al 0.50082 0.50056 0.99862 1.00000
  Pt1 Pt 0.77715 0.25058 0.55157 1.00000
  Pt2 Pt 0.22443 0.75058 0.44569 1.00000
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