Navigation

HEAS Data Platform · Materials Science Database

Sn7TeH12

Alexandria ALEX

Alex-ID: agm007351090 · Space group: P-1 (#2)

Basic Information

Formula
Sn7TeH12
Alex-ID
agm007351090
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
352.07
ų
Cell a
3.2164
Å
Cell b
12.9013
Å
Cell c
10.3076
Å
α angle
56.07
°
β angle
96.49
°
γ angle
96.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn7TeH12
Sn
7.00 · 35.0%
Te
1.00 · 5.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.0142
eV/atom
Corrected total energy
-70.3215
eV
Raw total energy
-70.3215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0520
eV
DOS at Fermi level
3.7166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_399_spg2

Decomposition

SnTe SnH2

Computed at

2024-03-21 02:56:09

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: agm007351090).

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 agm007351090
data_agm007351090
_cell_length_a     3.21642
_cell_length_b     12.90125
_cell_length_c     10.30763
_cell_angle_alpha  56.06939
_cell_angle_beta   96.49136
_cell_angle_gamma  96.25587
_cell_volume       352.06746
_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 0.13475 0.58825 0.70622 1.00000
  Sn2 Sn 0.94378 0.71728 0.18548 1.00000
  Sn3 Sn 0.67038 0.37377 0.00606 1.00000
  Sn4 Sn 0.50000 0.50000 0.50000 1.00000
  Sn5 Sn 0.32962 0.62623 0.99394 1.00000
  Sn6 Sn 0.05622 0.28272 0.81452 1.00000
  Sn7 Sn 0.86525 0.41175 0.29378 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  H1 H 0.62625 0.87665 0.33112 1.00000
  H2 H 0.81347 0.13388 0.40079 1.00000
  H3 H 0.59304 0.82610 0.41582 1.00000
  H4 H 0.80514 0.08386 0.48662 1.00000
  H5 H 0.20526 0.07177 0.22718 1.00000
  H6 H 0.27476 0.09505 0.27947 1.00000
  H7 H 0.72524 0.90495 0.72053 1.00000
  H8 H 0.79474 0.92823 0.77282 1.00000
  H9 H 0.19486 0.91614 0.51338 1.00000
  H10 H 0.40696 0.17390 0.58418 1.00000
  H11 H 0.18653 0.86612 0.59921 1.00000
  H12 H 0.37375 0.12335 0.66888 1.00000
Get direct link