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Ca3(Ag2Pd)2

Alexandria ALEX

Alex-ID: agm003332811 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(Ag2Pd)2
Alex-ID
agm003332811
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.35
ų
Cell a
4.8892
Å
Cell b
5.6125
Å
Cell c
8.8670
Å
α angle
68.25
°
β angle
73.78
°
γ angle
64.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Ag2Pd)2
Ca
3.00 · 33.3%
Ag
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.3652
eV/atom
Corrected total energy
-31.0833
eV
Raw total energy
-31.0833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
3.5229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_134_spg12

Decomposition

CaAg2 Ca2Ag7 Ca2AgPd2

Computed at

2022-01-27 00:46:01.535514

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: agm003332811).

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 agm003332811
data_agm003332811
_cell_length_a     4.88917
_cell_length_b     5.61253
_cell_length_c     8.86697
_cell_angle_alpha  68.25410
_cell_angle_beta   73.77568
_cell_angle_gamma  64.14653
_cell_volume       201.34909
_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 0.60618 0.15758 0.63017 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.39382 0.84242 0.36983 1.00000
  Ag1 Ag 0.30688 0.33703 0.04891 1.00000
  Ag2 Ag 0.90229 0.54657 0.64871 1.00000
  Ag3 Ag 0.09771 0.45343 0.35129 1.00000
  Ag4 Ag 0.69312 0.66297 0.95109 1.00000
  Pd1 Pd 0.73507 0.27188 0.25845 1.00000
  Pd2 Pd 0.26493 0.72812 0.74155 1.00000
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