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Cd3SnAu2

Alexandria ALEX

Alex-ID: agm005599485 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Cd3SnAu2
Alex-ID
agm005599485
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
263.73
ų
Cell a
4.3345
Å
Cell b
6.8701
Å
Cell c
8.8563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3SnAu2
Cd
6.00 · 50.0%
Sn
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.1250
eV/atom
Corrected total energy
-28.1565
eV
Raw total energy
-28.1565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0541
eV
DOS at Fermi level
4.5228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_161_spg26

Decomposition

Cd3Au2 Cd3Au CdSnAu

Computed at

2023-08-07 09:53:32.692212

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: agm005599485).

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 agm005599485
data_agm005599485
_cell_length_a     4.33453
_cell_length_b     6.87005
_cell_length_c     8.85628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.72626
_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 0.00000 0.44033 0.93300 1.00000
  Cd2 Cd 0.00000 0.94033 0.06700 1.00000
  Cd3 Cd 0.50000 0.64626 0.19022 1.00000
  Cd4 Cd 0.50000 0.14626 0.80978 1.00000
  Cd5 Cd 0.00000 0.36083 0.29946 1.00000
  Cd6 Cd 0.00000 0.86083 0.70054 1.00000
  Sn1 Sn 0.50000 0.55546 0.57415 1.00000
  Sn2 Sn 0.50000 0.05546 0.42585 1.00000
  Au1 Au 0.50000 0.72429 0.88061 1.00000
  Au2 Au 0.50000 0.22429 0.11939 1.00000
  Au3 Au 0.00000 0.27283 0.61756 1.00000
  Au4 Au 0.00000 0.77283 0.38244 1.00000
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