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Ca2AgPd

Alexandria ALEX

Alex-ID: agm005609183 · Space group: P2_1/m (#11)

Basic Information

Formula
Ca2AgPd
Alex-ID
agm005609183
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
202.58
ų
Cell a
4.5293
Å
Cell b
5.9018
Å
Cell c
8.0672
Å
α angle
110.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AgPd
Ca
4.00 · 50.0%
Ag
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5236
eV/atom
Corrected total energy
-28.2853
eV
Raw total energy
-28.2853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Ca2AgPd

Computed at

2023-07-11 19:57:39.431500

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: agm005609183).

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 agm005609183
data_agm005609183
_cell_length_a     4.52929
_cell_length_b     5.90181
_cell_length_c     8.06718
_cell_angle_alpha  110.04419
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.58192
_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 0.75000 0.22829 0.42533 1.00000
  Ca2 Ca 0.25000 0.77171 0.57467 1.00000
  Ca3 Ca 0.25000 0.78800 0.06465 1.00000
  Ca4 Ca 0.75000 0.21200 0.93535 1.00000
  Ag1 Ag 0.75000 0.65888 0.28616 1.00000
  Ag2 Ag 0.25000 0.34112 0.71384 1.00000
  Pd1 Pd 0.25000 0.35077 0.21113 1.00000
  Pd2 Pd 0.75000 0.64923 0.78887 1.00000
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