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Na2Cd2SnAu2

Alexandria ALEX

Alex-ID: agm017471729 · Space group: C2/m (#12)

Basic Information

Formula
Na2Cd2SnAu2
Alex-ID
agm017471729
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.95
ų
Cell a
5.7729
Å
Cell b
5.7729
Å
Cell c
7.7255
Å
α angle
69.00
°
β angle
111.00
°
γ angle
134.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd2SnAu2
Na
2.00 · 28.6%
Cd
2.00 · 28.6%
Sn
1.00 · 14.3%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.2625
eV/atom
Corrected total energy
-16.8805
eV
Raw total energy
-16.8805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
1.7286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

NaCd2Au NaSnAu

Computed at

2025-05-24 16:25:04

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: agm017471729).

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 agm017471729
data_agm017471729
_cell_length_a     5.77294
_cell_length_b     5.77294
_cell_length_c     7.72548
_cell_angle_alpha  68.99918
_cell_angle_beta   111.00082
_cell_angle_gamma  134.94675
_cell_volume       167.95072
_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
  Na1 Na 0.15149 0.84851 0.79375 1.00000
  Na2 Na 0.84851 0.15149 0.20625 1.00000
  Cd1 Cd 0.62132 0.37868 0.45024 1.00000
  Cd2 Cd 0.37868 0.62132 0.54976 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.85867 0.14133 0.78573 1.00000
  Au2 Au 0.14133 0.85867 0.21427 1.00000
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