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In10Pd4Pt

Alexandria ALEX

Alex-ID: agm022679409 · Space group: R-3m (#166)

Basic Information

Formula
In10Pd4Pt
Alex-ID
agm022679409
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
337.78
ų
Cell a
19.0908
Å
Cell b
19.0908
Å
Cell c
19.0908
Å
α angle
13.66
°
β angle
13.66
°
γ angle
13.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In10Pd4Pt
In
10.00 · 66.7%
Pd
4.00 · 26.7%
Pt
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.3908
eV/atom
Corrected total energy
-60.4184
eV
Raw total energy
-60.4184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

In10PdPt4 In7Pd3 In3Pd2

Computed at

2024-12-23 08:42:45

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: agm022679409).

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 agm022679409
data_agm022679409
_cell_length_a     19.09078
_cell_length_b     19.09078
_cell_length_c     19.09078
_cell_angle_alpha  13.66271
_cell_angle_beta   13.66271
_cell_angle_gamma  13.66271
_cell_volume       337.78130
_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 0.04982 0.04982 0.04982 1.00000
  In2 In 0.84972 0.84972 0.84972 1.00000
  In3 In 0.44977 0.44977 0.44977 1.00000
  In4 In 0.64981 0.64981 0.64981 1.00000
  In5 In 0.24999 0.24999 0.24999 1.00000
  In6 In 0.35019 0.35019 0.35019 1.00000
  In7 In 0.15028 0.15028 0.15028 1.00000
  In8 In 0.75001 0.75001 0.75001 1.00000
  In9 In 0.95018 0.95018 0.95018 1.00000
  In10 In 0.55023 0.55023 0.55023 1.00000
  Pd1 Pd 0.60002 0.60002 0.60002 1.00000
  Pd2 Pd 0.20014 0.20014 0.20014 1.00000
  Pd3 Pd 0.79986 0.79986 0.79986 1.00000
  Pd4 Pd 0.39998 0.39998 0.39998 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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