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InPt4

Alexandria ALEX

Alex-ID: agm005544487 · Space group: Imma (#74)

Basic Information

Formula
InPt4
Alex-ID
agm005544487
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
167.13
ų
Cell a
4.2288
Å
Cell b
5.6188
Å
Cell c
7.8638
Å
α angle
110.93
°
β angle
105.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPt4
In
2.00 · 20.0%
Pt
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.2032
eV/atom
Corrected total energy
-56.2757
eV
Raw total energy
-56.2757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
7.7588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

InPt3 Pt

Computed at

2023-05-29 00:04:02.620697

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: agm005544487).

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 agm005544487
data_agm005544487
_cell_length_a     4.22885
_cell_length_b     5.61882
_cell_length_c     7.86375
_cell_angle_alpha  110.93204
_cell_angle_beta   105.59776
_cell_angle_gamma  90.00000
_cell_volume       167.13218
_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 0.89495 0.14495 0.78989 1.00000
  In2 In 0.10505 0.85505 0.21011 1.00000
  Pt1 Pt 0.10149 0.35149 0.20298 1.00000
  Pt2 Pt 0.89851 0.64851 0.79702 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.69302 0.20020 0.38603 1.00000
  Pt6 Pt 0.30698 0.79980 0.61397 1.00000
  Pt7 Pt 0.30698 0.31417 0.61397 1.00000
  Pt8 Pt 0.69302 0.68583 0.38603 1.00000
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