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Ca2InPt

Alexandria ALEX

Alex-ID: agm002810366 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ca2InPt
Alex-ID
agm002810366
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
223.32
ų
Cell a
8.4307
Å
Cell b
8.4307
Å
Cell c
6.7387
Å
α angle
51.28
°
β angle
51.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2InPt
Ca
4.00 · 50.0%
Pt
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3591
eV/atom
Formation energy
-0.3596
eV/atom
Corrected total energy
-28.6002
eV
Raw total energy
-28.6002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

CaInPt Ca5InPt2 CaIn

Computed at

2016-11-01 02:28:13

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: agm002810366).

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 agm002810366
data_agm002810366
_cell_length_a     8.43068
_cell_length_b     8.43068
_cell_length_c     6.73873
_cell_angle_alpha  51.27824
_cell_angle_beta   51.27824
_cell_angle_gamma  90.00000
_cell_volume       223.32362
_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 0.68424 0.12500 0.25000 1.00000
  Ca2 Ca 0.06576 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.31576 0.75000 1.00000
  Ca4 Ca 0.87500 0.93424 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
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