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SnH6W

Alexandria ALEX

Alex-ID: agm079259935 · Space group: P1 (#1)

Basic Information

Formula
SnH6W
Alex-ID
agm079259935
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
74.12
ų
Cell a
5.0138
Å
Cell b
5.0224
Å
Cell c
4.8905
Å
α angle
67.76
°
β angle
63.97
°
γ angle
42.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH6W
Sn
1.00 · 12.5%
H
6.00 · 75.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
0.1172
eV/atom
Corrected total energy
-35.4571
eV
Raw total energy
-35.4571
eV

Electronic Structure

Indirect band gap
0.7395
eV
Direct band gap
1.1940
eV
DOS at Fermi level
-0.0316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

SnH2 H2 W

Computed at

2025-05-29 06:08:45

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: agm079259935).

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 agm079259935
data_agm079259935
_cell_length_a     5.01378
_cell_length_b     5.02244
_cell_length_c     4.89049
_cell_angle_alpha  67.75704
_cell_angle_beta   63.96758
_cell_angle_gamma  42.26164
_cell_volume       74.12301
_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
  Sn1 Sn 0.20293 0.32836 0.23313 1.00000
  H1 H 0.22676 0.89372 0.65039 1.00000
  H2 H 0.88553 0.92172 0.34981 1.00000
  H3 H 0.91544 0.84103 0.90773 1.00000
  H4 H 0.12805 0.36123 0.69492 1.00000
  H5 H 0.52297 0.69488 0.97613 1.00000
  H6 H 0.67609 0.32274 0.71850 1.00000
  W1 W 0.94221 0.13632 0.96939 1.00000
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