Navigation

HEAS Data Platform · Materials Science Database

Ca4Ag5Pd2

Alexandria ALEX

Alex-ID: agm005677289 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Ag5Pd2
Alex-ID
agm005677289
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
257.80
ų
Cell a
3.9808
Å
Cell b
7.3582
Å
Cell c
8.8246
Å
α angle
94.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ag5Pd2
Ca
4.00 · 36.4%
Ag
5.00 · 45.5%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.3931
eV/atom
Corrected total energy
-36.9738
eV
Raw total energy
-36.9738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

CaAg2 Ca2AgPd2

Computed at

2023-06-21 10:31:18.343363

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: agm005677289).

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 agm005677289
data_agm005677289
_cell_length_a     3.98082
_cell_length_b     7.35824
_cell_length_c     8.82457
_cell_angle_alpha  94.17731
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.80090
_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 0.50000 0.23182 0.42143 1.00000
  Ca2 Ca 0.50000 0.79401 0.13662 1.00000
  Ca3 Ca 0.50000 0.76818 0.57857 1.00000
  Ca4 Ca 0.50000 0.20599 0.86338 1.00000
  Ag1 Ag 0.00000 0.46457 0.67096 1.00000
  Ag2 Ag 0.00000 0.83947 0.86511 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.16053 0.13489 1.00000
  Ag5 Ag 0.00000 0.53543 0.32904 1.00000
  Pd1 Pd 0.00000 0.91681 0.35899 1.00000
  Pd2 Pd 0.00000 0.08319 0.64101 1.00000
Get direct link