Navigation

HEAS Data Platform · Materials Science Database

Ca3(Cd2Ag)2

Alexandria ALEX

Alex-ID: agm005602014 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(Cd2Ag)2
Alex-ID
agm005602014
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.36
ų
Cell a
4.8758
Å
Cell b
6.1553
Å
Cell c
8.7679
Å
α angle
75.81
°
β angle
73.86
°
γ angle
66.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Cd2Ag)2
Ca
3.00 · 33.3%
Cd
4.00 · 44.4%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.3078
eV/atom
Corrected total energy
-18.1729
eV
Raw total energy
-18.1729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
5.8029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

CaCd2 CaCdAg

Computed at

2023-06-26 18:53:49.842802

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: agm005602014).

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 agm005602014
data_agm005602014
_cell_length_a     4.87576
_cell_length_b     6.15528
_cell_length_c     8.76788
_cell_angle_alpha  75.80994
_cell_angle_beta   73.85636
_cell_angle_gamma  66.66770
_cell_volume       229.35687
_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 0.31621 0.72922 0.63836 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.68379 0.27078 0.36164 1.00000
  Cd1 Cd 0.28090 0.37829 0.05991 1.00000
  Cd2 Cd 0.71910 0.62171 0.94009 1.00000
  Cd3 Cd 0.01921 0.31973 0.64185 1.00000
  Cd4 Cd 0.98079 0.68027 0.35815 1.00000
  Ag1 Ag 0.42160 0.90785 0.24895 1.00000
  Ag2 Ag 0.57840 0.09215 0.75105 1.00000
Get direct link