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Th3SnTe2

Alexandria ALEX

Alex-ID: agm005644724 · Space group: Immm (#71)

Basic Information

Formula
Th3SnTe2
Alex-ID
agm005644724
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.53
ų
Cell a
4.6290
Å
Cell b
6.3476
Å
Cell c
7.6395
Å
α angle
114.55
°
β angle
107.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3SnTe2
Th
3.00 · 50.0%
Sn
1.00 · 16.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.8709
eV/atom
Corrected total energy
-37.7786
eV
Raw total energy
-37.7785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.6669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

ThSnTe Th10Sn6Te ThTe

Computed at

2023-08-25 01:55:54.348104

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: agm005644724).

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 agm005644724
data_agm005644724
_cell_length_a     4.62904
_cell_length_b     6.34761
_cell_length_c     7.63954
_cell_angle_alpha  114.54717
_cell_angle_beta   107.63577
_cell_angle_gamma  90.00010
_cell_volume       192.52832
_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
  Th1 Th 0.83619 0.33619 0.17238 1.00000
  Th2 Th 0.16381 0.66381 0.82762 1.00000
  Th3 Th 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.83294 0.83294 0.16587 1.00000
  Te2 Te 0.16706 0.16706 0.83413 1.00000
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