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Ca2CdAg3

Alexandria ALEX

Alex-ID: agm005667010 · Space group: Cm (#8)

Basic Information

Formula
Ca2CdAg3
Alex-ID
agm005667010
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
145.97
ų
Cell a
4.8359
Å
Cell b
6.0799
Å
Cell c
5.9672
Å
α angle
74.46
°
β angle
66.10
°
γ angle
66.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdAg3
Ca
2.00 · 33.3%
Cd
1.00 · 16.7%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.3005
eV/atom
Corrected total energy
-15.2844
eV
Raw total energy
-15.2844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

CaAg2 CaCdAg

Computed at

2023-08-07 06:15:09.381195

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: agm005667010).

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 agm005667010
data_agm005667010
_cell_length_a     4.83590
_cell_length_b     6.07991
_cell_length_c     5.96720
_cell_angle_alpha  74.45951
_cell_angle_beta   66.09590
_cell_angle_gamma  66.56581
_cell_volume       145.97079
_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 0.54570 0.20078 0.70783 1.00000
  Ca2 Ca 0.45478 0.79469 0.29574 1.00000
  Cd1 Cd 0.16451 0.38969 0.28130 1.00000
  Ag1 Ag 0.83521 0.61230 0.71727 1.00000
  Ag2 Ag 0.83746 0.20738 0.11770 1.00000
  Ag3 Ag 0.16234 0.79517 0.88015 1.00000
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