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Tm(SnSe2)2

Alexandria ALEX

Alex-ID: agm003453069 · Space group: Cmcm (#63)

Basic Information

Formula
Tm(SnSe2)2
Alex-ID
agm003453069
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
377.02
ų
Cell a
3.9472
Å
Cell b
7.1716
Å
Cell c
13.8534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(SnSe2)2
Tm
2.00 · 14.3%
Sn
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.8328
eV/atom
Corrected total energy
-64.5380
eV
Raw total energy
-64.5380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

SnSe2 SnSe Tm2Se3

Computed at

2022-02-19 15:41:36.863710

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: agm003453069).

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 agm003453069
data_agm003453069
_cell_length_a     3.94718
_cell_length_b     7.17164
_cell_length_c     13.85342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.97356
_cell_volume       377.01750
_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 0.61666 0.23333 0.75000 1.00000
  Tm2 Tm 0.38334 0.76667 0.25000 1.00000
  Sn1 Sn 0.13194 0.26387 0.43145 1.00000
  Sn2 Sn 0.86806 0.73613 0.93145 1.00000
  Sn3 Sn 0.13194 0.26387 0.06855 1.00000
  Sn4 Sn 0.86806 0.73613 0.56855 1.00000
  Se1 Se 0.78683 0.57367 0.12680 1.00000
  Se2 Se 0.78683 0.57367 0.37320 1.00000
  Se3 Se 0.21317 0.42633 0.87320 1.00000
  Se4 Se 0.21317 0.42633 0.62680 1.00000
  Se5 Se 0.97087 0.94174 0.75000 1.00000
  Se6 Se 0.02913 0.05826 0.25000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.50000 1.00000
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