Navigation

HEAS Data Platform · Materials Science Database

Tm6Sn2Te3Se

Alexandria ALEX

Alex-ID: agm051237888 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Sn2Te3Se
Alex-ID
agm051237888
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.94
ų
Cell a
7.4168
Å
Cell b
7.4168
Å
Cell c
7.4485
Å
α angle
80.49
°
β angle
99.51
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Sn2Te3Se
Tm
6.00 · 50.0%
Sn
2.00 · 16.7%
Te
3.00 · 25.0%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-1.1521
eV/atom
Corrected total energy
-61.5759
eV
Raw total energy
-61.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
2.3135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tm3Te4 Tm2TeSe Tm5Sn3Se

Computed at

2025-01-07 00:59:50

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: agm051237888).

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 agm051237888
data_agm051237888
_cell_length_a     7.41679
_cell_length_b     7.41679
_cell_length_c     7.44845
_cell_angle_alpha  80.49020
_cell_angle_beta   99.50980
_cell_angle_gamma  60.00758
_cell_volume       334.93564
_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
  Tm1 Tm 0.40665 0.92336 0.23111 1.00000
  Tm2 Tm 0.25264 0.74736 0.76684 1.00000
  Tm3 Tm 0.59335 0.07664 0.76889 1.00000
  Tm4 Tm 0.07664 0.59335 0.23111 1.00000
  Tm5 Tm 0.74736 0.25264 0.23316 1.00000
  Tm6 Tm 0.92336 0.40665 0.76889 1.00000
  Sn1 Sn 0.33355 0.33355 0.00000 1.00000
  Sn2 Sn 0.66645 0.66645 0.00000 1.00000
  Te1 Te 0.16782 0.16782 0.50000 1.00000
  Te2 Te 0.83218 0.83218 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
Get direct link