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V8SnGeS16

Alexandria ALEX

Alex-ID: agm009044574 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
V8SnGeS16
Alex-ID
agm009044574
Elements
4
Sites
26
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
468.39
ų
Cell a
6.9166
Å
Cell b
6.9166
Å
Cell c
9.7908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V8SnGeS16
V
8.00 · 30.8%
Sn
1.00 · 3.8%
Ge
1.00 · 3.8%
S
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-1.2461
eV/atom
Corrected total energy
-180.0060
eV
Raw total energy
-169.3906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1243
eV
DOS at Fermi level
12.0883
Total magnetisation
8.2643
μB

Additional Information

Prototype ID

ABC8D16_0_spg115

Decomposition

SnGeS3 V5S8 SnS2 GeS2

Computed at

2024-12-09 18:03:40

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: agm009044574).

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 agm009044574
data_agm009044574
_cell_length_a     6.91660
_cell_length_b     6.91660
_cell_length_c     9.79081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.38664
_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
  V1 V 0.00000 0.79172 0.60109 1.00000
  V2 V 0.50000 0.29563 0.10577 1.00000
  V3 V 0.79172 0.00000 0.39891 1.00000
  V4 V 0.29563 0.50000 0.89423 1.00000
  V5 V 0.20828 0.00000 0.39891 1.00000
  V6 V 0.70437 0.50000 0.89423 1.00000
  V7 V 0.00000 0.20828 0.60109 1.00000
  V8 V 0.50000 0.70437 0.10577 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.25360 0.36808 1.00000
  S2 S 0.50000 0.76133 0.87578 1.00000
  S3 S 0.25360 0.00000 0.63192 1.00000
  S4 S 0.76133 0.50000 0.12422 1.00000
  S5 S 0.74640 0.00000 0.63192 1.00000
  S6 S 0.23867 0.50000 0.12422 1.00000
  S7 S 0.00000 0.74640 0.36808 1.00000
  S8 S 0.50000 0.23867 0.87578 1.00000
  S9 S 0.00000 0.28650 0.85466 1.00000
  S10 S 0.50000 0.77027 0.36601 1.00000
  S11 S 0.77027 0.50000 0.63399 1.00000
  S12 S 0.28650 0.00000 0.14534 1.00000
  S13 S 0.22973 0.50000 0.63399 1.00000
  S14 S 0.71350 0.00000 0.14534 1.00000
  S15 S 0.00000 0.71350 0.85466 1.00000
  S16 S 0.50000 0.22973 0.36601 1.00000
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