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CuGe2Pd3

Alexandria ALEX

Alex-ID: agm005857331 · Space group: Ibam (#72)

Basic Information

Formula
CuGe2Pd3
Alex-ID
agm005857331
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
184.78
ų
Cell a
5.2359
Å
Cell b
5.4099
Å
Cell c
7.5316
Å
α angle
111.05
°
β angle
110.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuGe2Pd3
Cu
2.00 · 16.7%
Ge
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.3316
eV/atom
Corrected total energy
-61.9251
eV
Raw total energy
-61.9250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.8246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

GePd GePd2 Cu

Computed at

2023-08-17 15:41:26.951353

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: agm005857331).

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 agm005857331
data_agm005857331
_cell_length_a     5.23585
_cell_length_b     5.40993
_cell_length_c     7.53156
_cell_angle_alpha  111.04803
_cell_angle_beta   110.34022
_cell_angle_gamma  90.00000
_cell_volume       184.77755
_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 0.00000 0.25000 0.00000 1.00000
  Cu2 Cu 0.00000 0.75000 0.00000 1.00000
  Ge1 Ge 0.38905 0.13398 0.26796 1.00000
  Ge2 Ge 0.61095 0.86602 0.73204 1.00000
  Ge3 Ge 0.12109 0.36602 0.73204 1.00000
  Ge4 Ge 0.87891 0.63398 0.26796 1.00000
  Pd1 Pd 0.41111 0.67753 0.35505 1.00000
  Pd2 Pd 0.58889 0.32247 0.64495 1.00000
  Pd3 Pd 0.05606 0.82247 0.64495 1.00000
  Pd4 Pd 0.94394 0.17753 0.35505 1.00000
  Pd5 Pd 0.50000 0.75000 0.00000 1.00000
  Pd6 Pd 0.50000 0.25000 0.00000 1.00000
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