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In7Pt3

Alexandria ALEX

Alex-ID: agm008489397 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
In7Pt3
Alex-ID
agm008489397
Elements
2
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
463.09
ų
Cell a
8.4417
Å
Cell b
8.4417
Å
Cell c
8.4417
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In7Pt3
In
14.00 · 70.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.2640
eV/atom
Corrected total energy
-80.5830
eV
Raw total energy
-80.5830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_10_spg2

Decomposition

In2Pt In

Computed at

2024-11-10 04:00:30.556472

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: agm008489397).

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 agm008489397
data_agm008489397
_cell_length_a     8.44166
_cell_length_b     8.44166
_cell_length_c     8.44166
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       463.08563
_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 0.12500 0.87500 0.25000 1.00000
  In2 In 0.37500 0.62500 0.75000 1.00000
  In3 In 0.87500 0.25000 0.12500 1.00000
  In4 In 0.62500 0.75000 0.37500 1.00000
  In5 In 0.25000 0.12500 0.87500 1.00000
  In6 In 0.75000 0.37500 0.62500 1.00000
  In7 In 0.33993 0.33993 0.33993 1.00000
  In8 In 0.16007 0.50000 0.00000 1.00000
  In9 In 0.00000 0.16007 0.50000 1.00000
  In10 In 0.83993 0.83993 0.83993 1.00000
  In11 In 0.50000 0.00000 0.16007 1.00000
  In12 In 0.66007 0.50000 0.00000 1.00000
  In13 In 0.50000 0.00000 0.66007 1.00000
  In14 In 0.00000 0.66007 0.50000 1.00000
  Pt1 Pt 0.62500 0.37500 0.25000 1.00000
  Pt2 Pt 0.87500 0.12500 0.75000 1.00000
  Pt3 Pt 0.37500 0.25000 0.62500 1.00000
  Pt4 Pt 0.12500 0.75000 0.87500 1.00000
  Pt5 Pt 0.25000 0.62500 0.37500 1.00000
  Pt6 Pt 0.75000 0.87500 0.12500 1.00000
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