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InCuPd

Alexandria ALEX

Alex-ID: agm005679374 · Space group: C2/m (#12)

Basic Information

Formula
InCuPd
Alex-ID
agm005679374
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.73
ų
Cell a
3.8935
Å
Cell b
3.8935
Å
Cell c
6.6972
Å
α angle
84.94
°
β angle
95.06
°
γ angle
90.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCuPd
In
2.00 · 33.3%
Cu
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-25.4726
eV
Raw total energy
-25.4726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9195_spg12

Decomposition

Cu InPd

Computed at

2023-06-17 06:55:33.938050

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: agm005679374).

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 agm005679374
data_agm005679374
_cell_length_a     3.89346
_cell_length_b     3.89346
_cell_length_c     6.69723
_cell_angle_alpha  84.93861
_cell_angle_beta   95.06139
_cell_angle_gamma  90.24549
_cell_volume       100.73274
_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 0.29667 0.70333 0.29931 1.00000
  In2 In 0.70333 0.29667 0.70069 1.00000
  Cu1 Cu 0.74762 0.74762 1.00000 1.00000
  Cu2 Cu 0.25238 0.25238 0.00000 1.00000
  Pd1 Pd 0.79927 0.20073 0.30124 1.00000
  Pd2 Pd 0.20073 0.79927 0.69876 1.00000
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