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Ca(Ag3Pd2)2

Alexandria ALEX

Alex-ID: agm003662018 · Space group: I-42m (#121)

Basic Information

Formula
Ca(Ag3Pd2)2
Alex-ID
agm003662018
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
229.15
ų
Cell a
6.9825
Å
Cell b
6.9825
Å
Cell c
6.9825
Å
α angle
85.01
°
β angle
122.92
°
γ angle
122.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ag3Pd2)2
Ca
1.00 · 9.1%
Ag
6.00 · 54.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3428
eV/atom
Formation energy
0.1244
eV/atom
Corrected total energy
-38.5121
eV
Raw total energy
-38.5121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
4.1840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ca15Pd32 Ag3Pd Ag

Computed at

2022-04-08 10:32:27.371749

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: agm003662018).

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 agm003662018
data_agm003662018
_cell_length_a     6.98250
_cell_length_b     6.98250
_cell_length_c     6.98250
_cell_angle_alpha  85.01352
_cell_angle_beta   122.91951
_cell_angle_gamma  122.91951
_cell_volume       229.15283
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.75715 0.45099 1.00000
  Ag2 Ag 0.00000 0.45099 0.75715 1.00000
  Ag3 Ag 0.69384 0.24285 0.24285 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.30616 0.54901 0.54901 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.09965 0.58341 1.00000
  Pd2 Pd 0.51624 0.41659 0.41659 1.00000
  Pd3 Pd 0.00000 0.58341 0.09965 1.00000
  Pd4 Pd 0.48376 0.90035 0.90035 1.00000
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