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Ca2Ag3Pd

Alexandria ALEX

Alex-ID: agm005697195 · Space group: Cm (#8)

Basic Information

Formula
Ca2Ag3Pd
Alex-ID
agm005697195
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.00
ų
Cell a
4.5541
Å
Cell b
5.7759
Å
Cell c
6.1556
Å
α angle
74.91
°
β angle
68.29
°
γ angle
66.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ag3Pd
Ca
2.00 · 33.3%
Ag
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.3691
eV/atom
Corrected total energy
-19.9655
eV
Raw total energy
-19.9655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

CaAg2 Ca2Ag7 Ca2AgPd2

Computed at

2023-08-07 06:34:52.482470

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: agm005697195).

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 agm005697195
data_agm005697195
_cell_length_a     4.55413
_cell_length_b     5.77589
_cell_length_c     6.15558
_cell_angle_alpha  74.91273
_cell_angle_beta   68.28939
_cell_angle_gamma  66.78164
_cell_volume       137.00016
_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 0.55333 0.20456 0.68878 1.00000
  Ca2 Ca 0.45162 0.80051 0.29624 1.00000
  Ag1 Ag 0.84359 0.61634 0.69649 1.00000
  Ag2 Ag 0.83490 0.22841 0.10179 1.00000
  Ag3 Ag 0.16109 0.76956 0.90826 1.00000
  Pd1 Pd 0.15547 0.38062 0.30844 1.00000
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