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InCuPt2

Alexandria ALEX

Alex-ID: agm005641229 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
InCuPt2
Alex-ID
agm005641229
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
127.63
ų
Cell a
4.6156
Å
Cell b
4.7720
Å
Cell c
5.7948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCuPt2
In
2.00 · 25.0%
Cu
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.3001
eV/atom
Corrected total energy
-40.6121
eV
Raw total energy
-40.6121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1045
eV
DOS at Fermi level
2.8570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_43_spg59

Decomposition

InCuPt2

Computed at

2023-07-11 23:37:27.317781

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: agm005641229).

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 agm005641229
data_agm005641229
_cell_length_a     4.61560
_cell_length_b     4.77195
_cell_length_c     5.79479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.63272
_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
  In1 In 0.50000 0.68801 0.50000 1.00000
  In2 In 0.00000 0.31199 0.00000 1.00000
  Cu1 Cu 0.00000 0.29163 0.50000 1.00000
  Cu2 Cu 0.50000 0.70837 0.00000 1.00000
  Pt1 Pt 0.50000 0.19385 0.25047 1.00000
  Pt2 Pt 0.50000 0.19385 0.74953 1.00000
  Pt3 Pt 0.00000 0.80615 0.75047 1.00000
  Pt4 Pt 0.00000 0.80615 0.24953 1.00000
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