Ca2AlPt3

Alexandria ALEX

Alex-ID: agm005680652 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula

Ca2AlPt3

Alex-ID

agm005680652

Elements

Sites

Space group

R-3m (#166)

Crystal system

trigonal

Volume

113.22

Å³

Cell a

5.2387

Cell b

5.2387

Cell c

5.2387

α angle

65.22

β angle

65.22

γ angle

65.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca2AlPt3

2.00 · 33.3%

1.00 · 16.7%

3.00 · 50.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0195

eV/atom

Corrected total energy

-32.1309

Raw total energy

-32.1309

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.9468

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ca2AlPt3

Computed at

2023-08-07 03:37:39.627693

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: agm005680652).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005680652
data_agm005680652
_cell_length_a     5.23870
_cell_length_b     5.23870
_cell_length_c     5.23870
_cell_angle_alpha  65.21554
_cell_angle_beta   65.21553
_cell_angle_gamma  65.21554
_cell_volume       113.21772
_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 0.37490 0.37490 0.37490 1.00000
  Ca2 Ca 0.62510 0.62510 0.62510 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000

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