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Ca3In3Pt2

Alexandria ALEX

Alex-ID: agm002260741 · Space group: C2/m (#12)

Basic Information

Formula
Ca3In3Pt2
Alex-ID
agm002260741
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.24
ų
Cell a
4.5568
Å
Cell b
5.3972
Å
Cell c
8.8726
Å
α angle
101.66
°
β angle
104.89
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3In3Pt2
Ca
3.00 · 37.5%
Pt
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.6317
eV/atom
Corrected total energy
-31.5444
eV
Raw total energy
-31.5444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1_spg12

Decomposition

CaInPt CaIn

Computed at

2018-12-29 09:43:26

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: agm002260741).

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 agm002260741
data_agm002260741
_cell_length_a     4.55681
_cell_length_b     5.39718
_cell_length_c     8.87260
_cell_angle_alpha  101.65578
_cell_angle_beta   104.88891
_cell_angle_gamma  89.94064
_cell_volume       206.23846
_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 0.83607 0.41612 0.67116 1.00000
  Ca2 Ca 0.16393 0.58388 0.32884 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.78075 0.88678 0.56001 1.00000
  Pt2 Pt 0.21925 0.11322 0.43999 1.00000
  In1 In 0.36631 0.92137 0.73104 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.63369 0.07863 0.26896 1.00000
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