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CaGe2Pd3

Alexandria ALEX

Alex-ID: agm005602794 · Space group: C2/m (#12)

Basic Information

Formula
CaGe2Pd3
Alex-ID
agm005602794
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.31
ų
Cell a
4.0587
Å
Cell b
8.6315
Å
Cell c
10.0806
Å
α angle
107.03
°
β angle
90.00
°
γ angle
103.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGe2Pd3
Ca
3.00 · 16.7%
Ge
6.00 · 33.3%
Pd
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.6942
eV/atom
Corrected total energy
-92.9406
eV
Raw total energy
-92.9406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
8.4112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

CaGePd2 Ca4Ge9Pd13

Computed at

2023-08-07 07:47:44.467355

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: agm005602794).

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 agm005602794
data_agm005602794
_cell_length_a     4.05873
_cell_length_b     8.63151
_cell_length_c     10.08064
_cell_angle_alpha  107.02521
_cell_angle_beta   90.00000
_cell_angle_gamma  103.59817
_cell_volume       327.31101
_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 0.15848 0.31696 0.70012 1.00000
  Ca2 Ca 0.84152 0.68304 0.29988 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.19596 0.39192 0.13027 1.00000
  Ge2 Ge 0.80404 0.60808 0.86973 1.00000
  Ge3 Ge 0.45967 0.91934 0.21947 1.00000
  Ge4 Ge 0.54033 0.08066 0.78053 1.00000
  Ge5 Ge 0.36220 0.72439 0.54567 1.00000
  Ge6 Ge 0.63780 0.27561 0.45433 1.00000
  Pd1 Pd 0.03871 0.07741 0.32816 1.00000
  Pd2 Pd 0.96129 0.92259 0.67184 1.00000
  Pd3 Pd 0.21670 0.43340 0.39378 1.00000
  Pd4 Pd 0.78330 0.56660 0.60622 1.00000
  Pd5 Pd 0.62033 0.24065 0.19948 1.00000
  Pd6 Pd 0.37967 0.75935 0.80052 1.00000
  Pd7 Pd 0.50000 0.00000 0.50000 1.00000
  Pd8 Pd 0.32015 0.64029 0.03604 1.00000
  Pd9 Pd 0.67985 0.35971 0.96396 1.00000
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