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In5Pt

Alexandria ALEX

Alex-ID: agm010188906 · Space group: C2/m (#12)

Basic Information

Formula
In5Pt
Alex-ID
agm010188906
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.26
ų
Cell a
8.1975
Å
Cell b
8.1975
Å
Cell c
6.0728
Å
α angle
72.20
°
β angle
72.20
°
γ angle
114.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Pt
In
10.00 · 83.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.0907
eV/atom
Corrected total energy
-40.9607
eV
Raw total energy
-40.9607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
5.3007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_201_spg12

Decomposition

In2Pt In

Computed at

2024-05-14 04:32:36.237097

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: agm010188906).

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 agm010188906
data_agm010188906
_cell_length_a     8.19752
_cell_length_b     8.19752
_cell_length_c     6.07278
_cell_angle_alpha  72.19659
_cell_angle_beta   72.19659
_cell_angle_gamma  114.74563
_cell_volume       305.26168
_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 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.64291 0.64291 0.66637 1.00000
  In4 In 0.51359 0.20460 0.86967 1.00000
  In5 In 0.20460 0.51359 0.86967 1.00000
  In6 In 0.48641 0.79540 0.13033 1.00000
  In7 In 0.79540 0.48641 0.13033 1.00000
  In8 In 0.04345 0.04345 0.21223 1.00000
  In9 In 0.35709 0.35709 0.33363 1.00000
  In10 In 0.95655 0.95655 0.78777 1.00000
  Pt1 Pt 0.82219 0.17781 0.00000 1.00000
  Pt2 Pt 0.17781 0.82219 0.00000 1.00000
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