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In5Pt

Alexandria ALEX

Alex-ID: agm005448973 · Space group: Imm2 (#44)

Basic Information

Formula
In5Pt
Alex-ID
agm005448973
Elements
2
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
144.73
ų
Cell a
7.4281
Å
Cell b
7.4281
Å
Cell c
6.4066
Å
α angle
64.22
°
β angle
64.22
°
γ angle
27.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Pt
In
5.00 · 83.3%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-20.2111
eV
Raw total energy
-20.2111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_53_spg8

Decomposition

In2Pt In

Computed at

2023-03-21 06:39:05.335720

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: agm005448973).

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 agm005448973
data_agm005448973
_cell_length_a     7.42815
_cell_length_b     7.42815
_cell_length_c     6.40661
_cell_angle_alpha  64.22033
_cell_angle_beta   64.22033
_cell_angle_gamma  27.24565
_cell_volume       144.72592
_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 0.03264 0.03264 0.03876 1.00000
  In2 In 0.35602 0.35602 0.71692 1.00000
  In3 In 0.69455 0.69455 0.64017 1.00000
  In4 In 0.05956 0.05956 0.47494 1.00000
  In5 In 0.32925 0.32925 0.20674 1.00000
  Pt1 Pt 0.69464 0.69464 0.08915 1.00000
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