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Ca3Ag2Pd3

Alexandria ALEX

Alex-ID: agm005576868 · Space group: Cmcm (#63)

Basic Information

Formula
Ca3Ag2Pd3
Alex-ID
agm005576868
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
342.01
ų
Cell a
4.4125
Å
Cell b
5.3604
Å
Cell c
15.8659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ag2Pd3
Ca
6.00 · 37.5%
Ag
4.00 · 25.0%
Pd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.4541
eV/atom
Corrected total energy
-61.8393
eV
Raw total energy
-61.8393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
6.6310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_69_spg63

Decomposition

CaAgPd Ca2AgPd2

Computed at

2023-06-05 13:19:43.124343

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: agm005576868).

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 agm005576868
data_agm005576868
_cell_length_a     4.41246
_cell_length_b     5.36037
_cell_length_c     15.86586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.30422
_cell_volume       342.00742
_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 0.64359 0.28719 0.04381 1.00000
  Ca2 Ca 0.35641 0.71281 0.54381 1.00000
  Ca3 Ca 0.64359 0.28719 0.45619 1.00000
  Ca4 Ca 0.35641 0.71281 0.95619 1.00000
  Ca5 Ca 0.54075 0.08151 0.25000 1.00000
  Ca6 Ca 0.45925 0.91849 0.75000 1.00000
  Ag1 Ag 0.73405 0.46810 0.65219 1.00000
  Ag2 Ag 0.26595 0.53190 0.15219 1.00000
  Ag3 Ag 0.73405 0.46810 0.84781 1.00000
  Ag4 Ag 0.26595 0.53190 0.34781 1.00000
  Pd1 Pd 0.94685 0.89370 0.08784 1.00000
  Pd2 Pd 0.05315 0.10630 0.58784 1.00000
  Pd3 Pd 0.94685 0.89370 0.41216 1.00000
  Pd4 Pd 0.05315 0.10630 0.91216 1.00000
  Pd5 Pd 0.83697 0.67394 0.25000 1.00000
  Pd6 Pd 0.16303 0.32606 0.75000 1.00000
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