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InPd6Pt

Alexandria ALEX

Alex-ID: agm005755774 · Space group: C2/m (#12)

Basic Information

Formula
InPd6Pt
Alex-ID
agm005755774
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.15
ų
Cell a
4.0230
Å
Cell b
4.8559
Å
Cell c
7.4645
Å
α angle
78.43
°
β angle
74.37
°
γ angle
65.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPd6Pt
In
1.00 · 12.5%
Pd
6.00 · 75.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.2276
eV/atom
Corrected total energy
-41.8356
eV
Raw total energy
-41.8356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

InPd4 Pd3Pt2 InPd8

Computed at

2023-07-25 01:13:28.702865

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: agm005755774).

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 agm005755774
data_agm005755774
_cell_length_a     4.02295
_cell_length_b     4.85590
_cell_length_c     7.46454
_cell_angle_alpha  78.42909
_cell_angle_beta   74.36713
_cell_angle_gamma  65.52900
_cell_volume       127.15187
_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
  Pd1 Pd 0.24871 0.87362 0.62896 1.00000
  Pd2 Pd 0.50085 0.24597 0.75235 1.00000
  Pd3 Pd 0.25131 0.37501 0.12237 1.00000
  Pd4 Pd 0.49915 0.75403 0.24765 1.00000
  Pd5 Pd 0.75129 0.12638 0.37104 1.00000
  Pd6 Pd 0.74869 0.62499 0.87763 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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