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Cs3(CdAg)2

Alexandria ALEX

Alex-ID: agm011363729 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(CdAg)2
Alex-ID
agm011363729
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.38
ų
Cell a
7.4091
Å
Cell b
7.4091
Å
Cell c
9.7942
Å
α angle
66.27
°
β angle
66.27
°
γ angle
40.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(CdAg)2
Cs
3.00 · 42.9%
Cd
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
0.0037
eV/atom
Corrected total energy
-10.0929
eV
Raw total energy
-10.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1653_spg12

Decomposition

Cs3Cd2 Cs2CdAg2 Cs3Cd8

Computed at

2024-05-01 11:04:42.305872

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: agm011363729).

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 agm011363729
data_agm011363729
_cell_length_a     7.40910
_cell_length_b     7.40910
_cell_length_c     9.79421
_cell_angle_alpha  66.27280
_cell_angle_beta   66.27280
_cell_angle_gamma  40.49203
_cell_volume       315.38102
_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
  Cs1 Cs 0.29708 0.29708 0.65064 1.00000
  Cs2 Cs 0.70292 0.70292 0.34936 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00481 0.00481 0.33647 1.00000
  Cd2 Cd 0.99519 0.99519 0.66353 1.00000
  Ag1 Ag 0.79702 0.79702 0.93511 1.00000
  Ag2 Ag 0.20298 0.20298 0.06489 1.00000
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