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CdAg2Sn

Alexandria ALEX

Alex-ID: agm005689259 · Space group: P2_1/m (#11)

Basic Information

Formula
CdAg2Sn
Alex-ID
agm005689259
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
168.17
ų
Cell a
4.7875
Å
Cell b
5.9963
Å
Cell c
5.8584
Å
α angle
90.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAg2Sn
Cd
2.00 · 25.0%
Ag
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-21.1733
eV
Raw total energy
-21.1733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
2.1485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2997_spg11

Decomposition

CdAg3 CdAg Sn

Computed at

2023-07-11 18:32:37.370357

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: agm005689259).

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 agm005689259
data_agm005689259
_cell_length_a     4.78749
_cell_length_b     5.99631
_cell_length_c     5.85841
_cell_angle_alpha  90.52651
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.17192
_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 0.25000 0.37801 0.12542 1.00000
  Cd2 Cd 0.75000 0.62199 0.87458 1.00000
  Ag1 Ag 0.25000 0.85812 0.04214 1.00000
  Ag2 Ag 0.75000 0.14188 0.95786 1.00000
  Ag3 Ag 0.75000 0.35795 0.44244 1.00000
  Ag4 Ag 0.25000 0.64205 0.55756 1.00000
  Sn1 Sn 0.75000 0.86061 0.36220 1.00000
  Sn2 Sn 0.25000 0.13939 0.63780 1.00000
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