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In2Pt

Alexandria ALEX

Alex-ID: agm005448964 · Space group: C2/m (#12)

Basic Information

Formula
In2Pt
Alex-ID
agm005448964
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.81
ų
Cell a
5.1578
Å
Cell b
5.1578
Å
Cell c
8.2604
Å
α angle
90.26
°
β angle
90.26
°
γ angle
39.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Pt
In
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
-0.2601
eV/atom
Corrected total energy
-24.8154
eV
Raw total energy
-24.8154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0616
eV
DOS at Fermi level
2.0349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_167_spg12

Decomposition

In2Pt

Computed at

2023-03-20 21:16:01.252751

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: agm005448964).

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 agm005448964
data_agm005448964
_cell_length_a     5.15776
_cell_length_b     5.15776
_cell_length_c     8.26044
_cell_angle_alpha  90.25926
_cell_angle_beta   90.25926
_cell_angle_gamma  39.51267
_cell_volume       139.81278
_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 0.14167 0.14167 0.62773 1.00000
  In2 In 0.85833 0.85833 0.37227 1.00000
  In3 In 0.13501 0.13501 0.10143 1.00000
  In4 In 0.86499 0.86499 0.89857 1.00000
  Pt1 Pt 0.58034 0.58034 0.35401 1.00000
  Pt2 Pt 0.41966 0.41966 0.64599 1.00000
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