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In22Pt7

Alexandria ALEX

Alex-ID: agm008648944 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In22Pt7
Alex-ID
agm008648944
Elements
2
Sites
29
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
737.41
ų
Cell a
9.2633
Å
Cell b
9.2633
Å
Cell c
11.3505
Å
α angle
65.49
°
β angle
65.49
°
γ angle
59.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In22Pt7
In
22.00 · 75.9%
Pt
7.00 · 24.1%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.1645
eV/atom
Corrected total energy
-108.3190
eV
Raw total energy
-108.3190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
11.0381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B22_0_spg12

Decomposition

In2Pt In

Computed at

2024-06-04 08:47:49.020735

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: agm008648944).

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 agm008648944
data_agm008648944
_cell_length_a     9.26330
_cell_length_b     9.26330
_cell_length_c     11.35052
_cell_angle_alpha  65.49498
_cell_angle_beta   65.49498
_cell_angle_gamma  59.52623
_cell_volume       737.41244
_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 0.63084 0.05758 0.21964 1.00000
  In2 In 0.36916 0.94242 0.78036 1.00000
  In3 In 0.09128 0.09128 0.21704 1.00000
  In4 In 0.05758 0.63084 0.21964 1.00000
  In5 In 0.90872 0.90872 0.78296 1.00000
  In6 In 0.94242 0.36916 0.78036 1.00000
  In7 In 0.23019 0.65738 0.88673 1.00000
  In8 In 0.68739 0.68739 0.43217 1.00000
  In9 In 0.65738 0.23019 0.88673 1.00000
  In10 In 0.27842 0.27842 0.85057 1.00000
  In11 In 0.31261 0.31261 0.56783 1.00000
  In12 In 0.76981 0.34262 0.11327 1.00000
  In13 In 0.72158 0.72158 0.14943 1.00000
  In14 In 0.34262 0.76981 0.11327 1.00000
  In15 In 0.30202 0.30202 0.10939 1.00000
  In16 In 0.80118 0.30527 0.58537 1.00000
  In17 In 0.30527 0.80118 0.58537 1.00000
  In18 In 0.80424 0.80424 0.58827 1.00000
  In19 In 0.69798 0.69798 0.89061 1.00000
  In20 In 0.19882 0.69473 0.41463 1.00000
  In21 In 0.19576 0.19576 0.41173 1.00000
  In22 In 0.69473 0.19882 0.41463 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
  Pt7 Pt 0.00000 0.00000 0.50000 1.00000
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