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Zn2GePd3

Alexandria ALEX

Alex-ID: agm005705606 · Space group: Cmmm (#65)

Basic Information

Formula
Zn2GePd3
Alex-ID
agm005705606
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.31
ų
Cell a
4.3444
Å
Cell b
6.8878
Å
Cell c
6.2792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2GePd3
Zn
4.00 · 33.3%
Ge
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.4503
eV/atom
Corrected total energy
-50.9080
eV
Raw total energy
-50.9080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
6.2294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

GePd ZnPd

Computed at

2023-08-25 10:21:04.979505

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: agm005705606).

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 agm005705606
data_agm005705606
_cell_length_a     4.34443
_cell_length_b     6.88779
_cell_length_c     6.27920
_cell_angle_alpha  89.99933
_cell_angle_beta   89.99786
_cell_angle_gamma  71.61677
_cell_volume       178.30711
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.33303 0.33395 0.50000 1.00000
  Zn4 Zn 0.66697 0.66605 0.50000 1.00000
  Ge1 Ge 0.33715 0.32569 1.00000 1.00000
  Ge2 Ge 0.66285 0.67431 0.00000 1.00000
  Pd1 Pd 0.83308 0.33382 0.75233 1.00000
  Pd2 Pd 0.50001 1.00000 0.24900 1.00000
  Pd3 Pd 0.16692 0.66618 0.24767 1.00000
  Pd4 Pd 0.83309 0.33382 0.24767 1.00000
  Pd5 Pd 0.16691 0.66618 0.75233 1.00000
  Pd6 Pd 0.49999 0.00000 0.75100 1.00000
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