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Ag(Sn2As)4

Alexandria ALEX

Alex-ID: agm097308084 · Space group: P3m1 (#156)

Basic Information

Formula
Ag(Sn2As)4
Alex-ID
agm097308084
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
347.03
ų
Cell a
5.8062
Å
Cell b
8.3186
Å
Cell c
8.2895
Å
α angle
60.09
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(Sn2As)4
Ag
1.00 · 7.7%
Sn
8.00 · 61.5%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
0.0311
eV/atom
Corrected total energy
-53.0683
eV
Raw total energy
-53.0683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_31_spg139

Decomposition

Sn4As3 Ag3Sn Sn

Computed at

2025-06-02 10:28:49

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: agm097308084).

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 agm097308084
data_agm097308084
_cell_length_a     5.80619
_cell_length_b     8.31861
_cell_length_c     8.28946
_cell_angle_alpha  60.08516
_cell_angle_beta   89.99115
_cell_angle_gamma  90.00753
_cell_volume       347.03312
_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
  Ag1 Ag 0.61236 0.99592 0.00241 1.00000
  Sn1 Sn 0.67733 0.19504 0.19199 1.00000
  Sn2 Sn 0.67734 0.60944 0.19468 1.00000
  Sn3 Sn 0.70262 0.66672 0.66669 1.00000
  Sn4 Sn 0.67742 0.19531 0.61342 1.00000
  Sn5 Sn 0.28420 0.83127 0.34142 1.00000
  Sn6 Sn 0.27276 0.33116 0.33466 1.00000
  Sn7 Sn 0.28642 0.34091 0.82884 1.00000
  Sn8 Sn 0.28445 0.83070 0.82797 1.00000
  As1 As 0.06817 0.00101 0.99939 1.00000
  As2 As 0.98733 0.50360 0.99372 1.00000
  As3 As 0.98673 0.50431 0.50190 1.00000
  As4 As 0.98286 0.99461 0.50290 1.00000
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