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InPt

Alexandria ALEX

Alex-ID: agm005451292 · Space group: Cm (#8)

Basic Information

Formula
InPt
Alex-ID
agm005451292
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
113.91
ų
Cell a
5.3369
Å
Cell b
5.3369
Å
Cell c
7.5371
Å
α angle
66.24
°
β angle
66.24
°
γ angle
35.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPt
In
3.00 · 50.0%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.3598
eV/atom
Corrected total energy
-28.7321
eV
Raw total energy
-28.7321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1555_spg8

Decomposition

InPt

Computed at

2023-03-21 06:37:02.032920

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: agm005451292).

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 agm005451292
data_agm005451292
_cell_length_a     5.33686
_cell_length_b     5.33686
_cell_length_c     7.53712
_cell_angle_alpha  66.23713
_cell_angle_beta   66.23713
_cell_angle_gamma  35.85696
_cell_volume       113.91318
_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 0.04096 0.04096 0.98862 1.00000
  In2 In 0.42086 0.42086 0.71472 1.00000
  In3 In 0.26564 0.26564 0.35071 1.00000
  Pt1 Pt 0.70421 0.70421 0.67990 1.00000
  Pt2 Pt 0.98794 0.98794 0.37324 1.00000
  Pt3 Pt 0.74706 0.74706 0.05947 1.00000
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