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Ca3Cd2Ag3

Alexandria ALEX

Alex-ID: agm005576745 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca3Cd2Ag3
Alex-ID
agm005576745
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
405.15
ų
Cell a
5.9576
Å
Cell b
8.8615
Å
Cell c
8.8615
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd2Ag3
Ca
6.00 · 37.5%
Cd
4.00 · 25.0%
Ag
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.2644
eV/atom
Corrected total energy
-37.0439
eV
Raw total energy
-37.0439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.9562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

CaCdAg CaAg

Computed at

2023-06-05 12:07:45.427551

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: agm005576745).

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 agm005576745
data_agm005576745
_cell_length_a     5.95759
_cell_length_b     8.86147
_cell_length_c     8.86147
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.14683
_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 0.75000 0.26766 1.00000 1.00000
  Ca2 Ca 0.75000 0.73234 0.73234 1.00000
  Ca3 Ca 0.75000 0.00000 0.26766 1.00000
  Ca4 Ca 0.25000 0.73234 0.00000 1.00000
  Ca5 Ca 0.25000 0.26766 0.26766 1.00000
  Ca6 Ca 0.25000 1.00000 0.73234 1.00000
  Cd1 Cd 0.00000 0.33333 0.66667 1.00000
  Cd2 Cd 0.50000 0.66667 0.33333 1.00000
  Cd3 Cd 0.00000 0.66667 0.33333 1.00000
  Cd4 Cd 0.50000 0.33333 0.66667 1.00000
  Ag1 Ag 0.75000 0.60376 0.00000 1.00000
  Ag2 Ag 0.75000 0.39624 0.39624 1.00000
  Ag3 Ag 0.75000 1.00000 0.60376 1.00000
  Ag4 Ag 0.25000 0.39624 1.00000 1.00000
  Ag5 Ag 0.25000 0.60376 0.60376 1.00000
  Ag6 Ag 0.25000 0.00000 0.39624 1.00000
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