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Ca(Sn3Au)2

Alexandria ALEX

Alex-ID: agm097948762 · Space group: P1 (#1)

Basic Information

Formula
Ca(Sn3Au)2
Alex-ID
agm097948762
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
239.30
ų
Cell a
5.8072
Å
Cell b
6.1350
Å
Cell c
7.3223
Å
α angle
102.85
°
β angle
88.62
°
γ angle
71.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Sn3Au)2
Ca
1.00 · 11.1%
Sn
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.2151
eV/atom
Corrected total energy
-34.5099
eV
Raw total energy
-34.5099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0655
eV
DOS at Fermi level
4.4761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3731_spg71

Decomposition

Sn2Au CaSnAu Sn

Computed at

2025-04-06 19:47:04

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: agm097948762).

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 agm097948762
data_agm097948762
_cell_length_a     5.80716
_cell_length_b     6.13498
_cell_length_c     7.32232
_cell_angle_alpha  102.85406
_cell_angle_beta   88.62372
_cell_angle_gamma  71.09470
_cell_volume       239.30429
_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
  Ca1 Ca 0.77283 0.57546 0.30372 1.00000
  Sn1 Sn 0.29905 0.58323 0.01292 1.00000
  Sn2 Sn 0.25700 0.58968 0.59164 1.00000
  Sn3 Sn 0.21215 0.04444 0.34805 1.00000
  Sn4 Sn 0.81977 0.42809 0.76419 1.00000
  Sn5 Sn 0.79064 0.98689 0.06275 1.00000
  Sn6 Sn 0.53290 0.95138 0.71895 1.00000
  Au1 Au 0.14387 0.18693 0.99854 1.00000
  Au2 Au 0.67179 0.15390 0.44924 1.00000
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