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Ca2ZnGePd6

Alexandria ALEX

Alex-ID: agm004921941 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca2ZnGePd6
Alex-ID
agm004921941
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
209.06
ų
Cell a
6.6619
Å
Cell b
6.6619
Å
Cell c
6.6619
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnGePd6
Ca
2.00 · 20.0%
Zn
1.00 · 10.0%
Ge
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3252
eV/atom
Formation energy
-0.3418
eV/atom
Corrected total energy
-44.4746
eV
Raw total energy
-44.4746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.6071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

Ca2(GePd3)3 CaGePd2 ZnPd CaPd2

Computed at

2023-01-10 09:37:43.384726

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: agm004921941).

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 agm004921941
data_agm004921941
_cell_length_a     6.66190
_cell_length_b     6.66190
_cell_length_c     6.66191
_cell_angle_alpha  59.99995
_cell_angle_beta   59.99994
_cell_angle_gamma  89.99984
_cell_volume       209.06456
_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
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.24804 0.75196 0.00000 1.00000
  Pd2 Pd 0.75195 0.75195 1.00000 1.00000
  Pd3 Pd 0.24805 0.24805 0.50390 1.00000
  Pd4 Pd 0.75196 0.24804 1.00000 1.00000
  Pd5 Pd 0.24805 0.24805 0.00000 1.00000
  Pd6 Pd 0.75195 0.75195 0.49610 1.00000
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