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Ca6AgPd

Alexandria ALEX

Alex-ID: agm005802424 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca6AgPd
Alex-ID
agm005802424
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
259.80
ų
Cell a
5.2329
Å
Cell b
5.2329
Å
Cell c
10.1834
Å
α angle
75.11
°
β angle
75.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6AgPd
Ca
6.00 · 75.0%
Ag
1.00 · 12.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.2540
eV/atom
Corrected total energy
-22.0884
eV
Raw total energy
-22.0884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Ca3Pd Ca3Ag

Computed at

2023-07-26 22:11:37.809914

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: agm005802424).

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 agm005802424
data_agm005802424
_cell_length_a     5.23294
_cell_length_b     5.23291
_cell_length_c     10.18344
_cell_angle_alpha  75.11235
_cell_angle_beta   75.11359
_cell_angle_gamma  90.00010
_cell_volume       259.80075
_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 0.74957 0.74956 0.50089 1.00000
  Ca2 Ca 0.59226 0.09229 0.81546 1.00000
  Ca3 Ca 0.09232 0.59228 0.81546 1.00000
  Ca4 Ca 0.40774 0.90771 0.18454 1.00000
  Ca5 Ca 0.25043 0.25044 0.49911 1.00000
  Ca6 Ca 0.90768 0.40772 0.18454 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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