Navigation

HEAS Data Platform · Materials Science Database

Ca3Al7Pt2

Alexandria ALEX

Alex-ID: agm024441385 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Al7Pt2
Alex-ID
agm024441385
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.88
ų
Cell a
9.2787
Å
Cell b
9.2787
Å
Cell c
9.2787
Å
α angle
35.27
°
β angle
35.27
°
γ angle
35.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Al7Pt2
Ca
3.00 · 25.0%
Al
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.5890
eV/atom
Corrected total energy
-51.4691
eV
Raw total energy
-51.4691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ca2Al3Pt CaAl2 Ca2(Al3Pt)3

Computed at

2025-05-15 09:36:02

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: agm024441385).

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 agm024441385
data_agm024441385
_cell_length_a     9.27875
_cell_length_b     9.27875
_cell_length_c     9.27875
_cell_angle_alpha  35.26563
_cell_angle_beta   35.26563
_cell_angle_gamma  35.26563
_cell_volume       237.88349
_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
  Ca2 Ca 0.85389 0.85389 0.85389 1.00000
  Ca3 Ca 0.14611 0.14611 0.14611 1.00000
  Al1 Al 0.07011 0.58215 0.58215 1.00000
  Al2 Al 0.58215 0.58215 0.07011 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.92989 0.41785 0.41785 1.00000
  Al5 Al 0.58215 0.07011 0.58215 1.00000
  Al6 Al 0.41785 0.41785 0.92989 1.00000
  Al7 Al 0.41785 0.92989 0.41785 1.00000
  Pt1 Pt 0.33712 0.33712 0.33712 1.00000
  Pt2 Pt 0.66288 0.66288 0.66288 1.00000
Get direct link