Navigation

HEAS Data Platform · Materials Science Database

Ca5Sn4Au

Alexandria ALEX

Alex-ID: agm006115072 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca5Sn4Au
Alex-ID
agm006115072
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
273.60
ų
Cell a
3.5708
Å
Cell b
3.5708
Å
Cell c
21.4582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Sn4Au
Ca
5.00 · 50.0%
Sn
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.6685
eV/atom
Corrected total energy
-35.9843
eV
Raw total energy
-35.9843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Ca3SnAu2 CaSn

Computed at

2023-10-10 18:30:48

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: agm006115072).

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 agm006115072
data_agm006115072
_cell_length_a     3.57078
_cell_length_b     3.57078
_cell_length_c     21.45816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.60181
_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 0.50000 0.50000 0.08549 1.00000
  Ca2 Ca 0.50000 0.50000 0.29065 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 0.70935 1.00000
  Ca5 Ca 0.50000 0.50000 0.91451 1.00000
  Sn1 Sn 0.00000 0.00000 0.18752 1.00000
  Sn2 Sn 0.00000 0.00000 0.39568 1.00000
  Sn3 Sn 0.00000 0.00000 0.60432 1.00000
  Sn4 Sn 0.00000 0.00000 0.81248 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link