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Ca3Al2Pt3

Alexandria ALEX

Alex-ID: agm009458352 · Space group: Cmcm (#63)

Basic Information

Formula
Ca3Al2Pt3
Alex-ID
agm009458352
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
343.10
ų
Cell a
6.0887
Å
Cell b
6.0887
Å
Cell c
14.0368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Al2Pt3
Ca
6.00 · 37.5%
Al
4.00 · 25.0%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.9602
eV/atom
Corrected total energy
-78.8865
eV
Raw total energy
-78.8865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
6.1947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

CaAlPt Ca2AlPt2

Computed at

2024-04-21 06:21:49.507056

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: agm009458352).

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 agm009458352
data_agm009458352
_cell_length_a     6.08868
_cell_length_b     6.08868
_cell_length_c     14.03681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.75016
_cell_volume       343.10481
_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 0.57227 0.42773 0.88502 1.00000
  Ca2 Ca 0.42773 0.57227 0.38502 1.00000
  Ca3 Ca 0.57227 0.42773 0.61498 1.00000
  Ca4 Ca 0.42773 0.57227 0.11498 1.00000
  Ca5 Ca 0.85690 0.14310 0.75000 1.00000
  Ca6 Ca 0.14310 0.85690 0.25000 1.00000
  Al1 Al 0.72217 0.27783 0.41763 1.00000
  Al2 Al 0.27783 0.72217 0.91763 1.00000
  Al3 Al 0.72217 0.27783 0.08237 1.00000
  Al4 Al 0.27783 0.72217 0.58237 1.00000
  Pt1 Pt 0.88711 0.11289 0.96052 1.00000
  Pt2 Pt 0.11289 0.88711 0.46052 1.00000
  Pt3 Pt 0.88711 0.11289 0.53948 1.00000
  Pt4 Pt 0.11289 0.88711 0.03948 1.00000
  Pt5 Pt 0.17778 0.82222 0.75000 1.00000
  Pt6 Pt 0.82222 0.17778 0.25000 1.00000
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