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Ca2GePd2

Alexandria ALEX

Alex-ID: agm002203166 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ca2GePd2
Alex-ID
agm002203166
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
216.20
ų
Cell a
5.6916
Å
Cell b
5.6831
Å
Cell c
7.9095
Å
α angle
100.82
°
β angle
90.00
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2GePd2
Ge
2.00 · 20.0%
Ca
4.00 · 40.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.7700
eV/atom
Corrected total energy
-45.7141
eV
Raw total energy
-45.7141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0841
eV
DOS at Fermi level
8.2185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Ca2GePd2

Computed at

2018-07-09 10:46:51

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: agm002203166).

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 agm002203166
data_agm002203166
_cell_length_a     5.69162
_cell_length_b     5.68311
_cell_length_c     7.90950
_cell_angle_alpha  100.82329
_cell_angle_beta   90.00294
_cell_angle_gamma  120.03907
_cell_volume       216.20316
_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
  Ge1 Ge 0.86028 0.00011 0.24996 1.00000
  Ge2 Ge 0.13972 0.99989 0.75004 1.00000
  Ca1 Ca 0.21548 0.69729 0.34776 1.00000
  Ca2 Ca 0.51818 0.30273 0.15225 1.00000
  Ca3 Ca 0.78452 0.30271 0.65224 1.00000
  Ca4 Ca 0.48182 0.69727 0.84775 1.00000
  Pd1 Pd 0.99584 0.25243 0.99837 1.00000
  Pd2 Pd 0.74343 0.74754 0.50159 1.00000
  Pd3 Pd 0.00416 0.74757 0.00163 1.00000
  Pd4 Pd 0.25657 0.25246 0.49841 1.00000
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