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Cd2Ga3Ag4

Alexandria ALEX

Alex-ID: agm003340720 · Space group: C2/c (#15)

Basic Information

Formula
Cd2Ga3Ag4
Alex-ID
agm003340720
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.33
ų
Cell a
5.0510
Å
Cell b
8.4852
Å
Cell c
8.4852
Å
α angle
71.92
°
β angle
95.43
°
γ angle
95.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ga3Ag4
Cd
4.00 · 22.2%
Ga
6.00 · 33.3%
Ag
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
0.0129
eV/atom
Corrected total energy
-44.4481
eV
Raw total energy
-44.4481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.4446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_368_spg15

Decomposition

Cd8Ag5 Ga4Ag3 CdAg

Computed at

2022-01-27 03:58:08.257698

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: agm003340720).

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 agm003340720
data_agm003340720
_cell_length_a     5.05101
_cell_length_b     8.48517
_cell_length_c     8.48517
_cell_angle_alpha  71.91963
_cell_angle_beta   95.43127
_cell_angle_gamma  95.43127
_cell_volume       343.33426
_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
  Cd1 Cd 0.41965 0.17095 0.36727 1.00000
  Cd2 Cd 0.08035 0.63273 0.82905 1.00000
  Cd3 Cd 0.58035 0.82905 0.63273 1.00000
  Cd4 Cd 0.91965 0.36727 0.17095 1.00000
  Ga1 Ga 0.97612 0.03969 0.15734 1.00000
  Ga2 Ga 0.52388 0.84266 0.96031 1.00000
  Ga3 Ga 0.02388 0.96031 0.84266 1.00000
  Ga4 Ga 0.47612 0.15734 0.03969 1.00000
  Ga5 Ga 0.25000 0.52757 0.47243 1.00000
  Ga6 Ga 0.75000 0.47243 0.52757 1.00000
  Ag1 Ag 0.51624 0.83916 0.28451 1.00000
  Ag2 Ag 0.98376 0.71549 0.16084 1.00000
  Ag3 Ag 0.48376 0.16084 0.71549 1.00000
  Ag4 Ag 0.01624 0.28451 0.83916 1.00000
  Ag5 Ag 0.94828 0.16552 0.53150 1.00000
  Ag6 Ag 0.55172 0.46850 0.83448 1.00000
  Ag7 Ag 0.05172 0.83448 0.46850 1.00000
  Ag8 Ag 0.44828 0.53150 0.16552 1.00000
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