Navigation

HEAS Data Platform · Materials Science Database

CaIn2Pt3

Alexandria ALEX

Alex-ID: agm039445274 · Space group: P-3m1 (#164)

Basic Information

Formula
CaIn2Pt3
Alex-ID
agm039445274
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
116.53
ų
Cell a
4.7046
Å
Cell b
4.7046
Å
Cell c
6.0794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIn2Pt3
Ca
1.00 · 16.7%
In
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.6002
eV/atom
Corrected total energy
-29.4068
eV
Raw total energy
-29.4068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1956_spg2

Decomposition

In2Pt CaPt2

Computed at

2025-04-13 13:19:55

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: agm039445274).

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 agm039445274
data_agm039445274
_cell_length_a     4.70461
_cell_length_b     4.70461
_cell_length_c     6.07943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       116.53083
_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
  In1 In 0.66667 0.33333 0.29188 1.00000
  In2 In 0.33333 0.66667 0.70812 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.66667 0.33333 0.74709 1.00000
  Pt3 Pt 0.33333 0.66667 0.25291 1.00000
Get direct link