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Tm2SnTe5

Alexandria ALEX

Alex-ID: agm003473296 · Space group: Cmcm (#63)

Basic Information

Formula
Tm2SnTe5
Alex-ID
agm003473296
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
632.63
ų
Cell a
6.1689
Å
Cell b
8.0589
Å
Cell c
13.7740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2SnTe5
Tm
4.00 · 25.0%
Sn
2.00 · 12.5%
Te
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.8236
eV/atom
Corrected total energy
-70.4861
eV
Raw total energy
-70.4861
eV

Electronic Structure

Indirect band gap
0.6527
eV
Direct band gap
0.7003
eV
DOS at Fermi level
-0.4307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

TmTe3 SnTe Tm2Te3

Computed at

2022-02-23 04:11:59.951730

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: agm003473296).

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 agm003473296
data_agm003473296
_cell_length_a     6.16895
_cell_length_b     8.05890
_cell_length_c     13.77403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.50358
_cell_volume       632.63319
_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 0.83229 0.66458 0.43488 1.00000
  Tm2 Tm 0.83229 0.66458 0.06512 1.00000
  Tm3 Tm 0.16771 0.33542 0.56512 1.00000
  Tm4 Tm 0.16771 0.33542 0.93488 1.00000
  Sn1 Sn 0.80330 0.60661 0.75000 1.00000
  Sn2 Sn 0.19670 0.39339 0.25000 1.00000
  Te1 Te 0.96719 0.93437 0.89966 1.00000
  Te2 Te 0.96719 0.93437 0.60034 1.00000
  Te3 Te 0.32088 0.64176 0.42028 1.00000
  Te4 Te 0.32088 0.64176 0.07972 1.00000
  Te5 Te 0.72797 0.45593 0.25000 1.00000
  Te6 Te 0.27203 0.54407 0.75000 1.00000
  Te7 Te 0.67912 0.35824 0.57972 1.00000
  Te8 Te 0.67912 0.35824 0.92028 1.00000
  Te9 Te 0.03281 0.06563 0.10034 1.00000
  Te10 Te 0.03281 0.06563 0.39966 1.00000
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