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Ca3Ag7Sn2

Alexandria ALEX

Alex-ID: agm024924661 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Ag7Sn2
Alex-ID
agm024924661
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.37
ų
Cell a
5.8387
Å
Cell b
5.8387
Å
Cell c
9.9779
Å
α angle
73.35
°
β angle
106.65
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ag7Sn2
Ca
3.00 · 25.0%
Ag
7.00 · 58.3%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.2328
eV/atom
Corrected total energy
-36.7644
eV
Raw total energy
-36.7644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ca2Ag7 CaAgSn Ag

Computed at

2025-05-15 16:19:13

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: agm024924661).

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 agm024924661
data_agm024924661
_cell_length_a     5.83868
_cell_length_b     5.83868
_cell_length_c     9.97787
_cell_angle_alpha  73.35115
_cell_angle_beta   106.64885
_cell_angle_gamma  120.23497
_cell_volume       277.36907
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.85795 0.14205 0.07322 1.00000
  Ca3 Ca 0.14205 0.85795 0.92678 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.40988 0.08192 0.23948 1.00000
  Ag3 Ag 0.91808 0.59012 0.23948 1.00000
  Ag4 Ag 0.41221 0.58779 0.24222 1.00000
  Ag5 Ag 0.59012 0.91808 0.76052 1.00000
  Ag6 Ag 0.58779 0.41221 0.75778 1.00000
  Ag7 Ag 0.08192 0.40988 0.76052 1.00000
  Sn1 Sn 0.66870 0.33130 0.49980 1.00000
  Sn2 Sn 0.33130 0.66870 0.50020 1.00000
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