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CuAsPd3

Alexandria ALEX

Alex-ID: agm005841219 · Space group: P2_1/m (#11)

Basic Information

Formula
CuAsPd3
Alex-ID
agm005841219
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
149.82
ų
Cell a
4.3199
Å
Cell b
5.3215
Å
Cell c
7.3807
Å
α angle
118.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAsPd3
Cu
2.00 · 20.0%
As
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.2229
eV/atom
Corrected total energy
-51.0046
eV
Raw total energy
-51.0046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
3.8978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4955_spg11

Decomposition

AsPd3 Cu

Computed at

2023-07-03 17:05:55.668670

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: agm005841219).

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 agm005841219
data_agm005841219
_cell_length_a     4.31994
_cell_length_b     5.32149
_cell_length_c     7.38070
_cell_angle_alpha  117.99651
_cell_angle_beta   89.99897
_cell_angle_gamma  90.00019
_cell_volume       149.81582
_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
  Cu1 Cu 0.47829 0.76078 0.68653 1.00000
  Cu2 Cu 0.97828 0.14076 0.96069 1.00000
  As1 As 0.97269 0.66877 0.14748 1.00000
  As2 As 0.47268 0.23277 0.49974 1.00000
  Pd1 Pd 0.47820 0.30501 0.85251 1.00000
  Pd2 Pd 0.47626 0.95390 0.09228 1.00000
  Pd3 Pd 0.97269 0.31006 0.35987 1.00000
  Pd4 Pd 0.97820 0.59653 0.79471 1.00000
  Pd5 Pd 0.97627 0.94764 0.55494 1.00000
  Pd6 Pd 0.47269 0.59148 0.28735 1.00000
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