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InPt2Se

Alexandria ALEX

Alex-ID: agm002889348 · Space group: I-42d (#122)

Basic Information

Formula
InPt2Se
Alex-ID
agm002889348
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
177.80
ų
Cell a
4.7978
Å
Cell b
4.7978
Å
Cell c
8.4364
Å
α angle
73.48
°
β angle
73.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPt2Se
Se
2.00 · 25.0%
Pt
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3175
eV/atom
Formation energy
-0.1108
eV/atom
Corrected total energy
-37.7589
eV
Raw total energy
-37.7589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

In2Pt3 PtSe2

Computed at

2016-12-26 12:28:57

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: agm002889348).

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 agm002889348
data_agm002889348
_cell_length_a     4.79779
_cell_length_b     4.79779
_cell_length_c     8.43644
_cell_angle_alpha  73.48006
_cell_angle_beta   73.48006
_cell_angle_gamma  90.00000
_cell_volume       177.80310
_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
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.55281 0.12500 0.25000 1.00000
  Pt2 Pt 0.19719 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.44719 0.75000 1.00000
  Pt4 Pt 0.87500 0.80281 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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