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Ca3(SnAu)2

Alexandria ALEX

Alex-ID: agm009562003 · Space group: Immm (#71)

Basic Information

Formula
Ca3(SnAu)2
Alex-ID
agm009562003
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
186.30
ų
Cell a
10.4476
Å
Cell b
10.4476
Å
Cell c
10.4476
Å
α angle
158.79
°
β angle
153.13
°
γ angle
34.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(SnAu)2
Ca
3.00 · 42.9%
Sn
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.6827
eV/atom
Corrected total energy
-25.3452
eV
Raw total energy
-25.3452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
3.8916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Ca3Sn3Au Ca3SnAu2 CaSnAu

Computed at

2024-03-23 17:07:52.823613

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: agm009562003).

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 agm009562003
data_agm009562003
_cell_length_a     10.44761
_cell_length_b     10.44761
_cell_length_c     10.44761
_cell_angle_alpha  158.79027
_cell_angle_beta   153.12761
_cell_angle_gamma  34.48466
_cell_volume       186.29762
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.31140 0.31140 0.00000 1.00000
  Ca3 Ca 0.68860 0.68860 0.00000 1.00000
  Sn1 Sn 0.85705 0.85705 0.00000 1.00000
  Sn2 Sn 0.14295 0.14295 0.00000 1.00000
  Au1 Au 0.43096 0.93096 0.50000 1.00000
  Au2 Au 0.56904 0.06904 0.50000 1.00000
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