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In2Cu3Pd

Alexandria ALEX

Alex-ID: agm040453514 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
In2Cu3Pd
Alex-ID
agm040453514
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
102.37
ų
Cell a
5.0897
Å
Cell b
5.0897
Å
Cell c
4.5630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Cu3Pd
In
2.00 · 33.3%
Cu
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2866
eV/atom
Formation energy
0.0949
eV/atom
Corrected total energy
-22.6423
eV
Raw total energy
-22.6423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

In3Pd2 In7Pd3 Cu

Computed at

2025-04-13 18:53:27

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: agm040453514).

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 agm040453514
data_agm040453514
_cell_length_a     5.08968
_cell_length_b     5.08968
_cell_length_c     4.56297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       102.36687
_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 0.66667 0.33333 0.50000 1.00000
  In2 In 0.33333 0.66667 0.50000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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