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TmCuSnSe3

Alexandria ALEX

Alex-ID: agm002268752 · Space group: P2_1/m (#11)

Basic Information

Formula
TmCuSnSe3
Alex-ID
agm002268752
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
290.13
ų
Cell a
4.0893
Å
Cell b
7.0418
Å
Cell c
10.5207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCuSnSe3
Tm
2.00 · 16.7%
Sn
2.00 · 16.7%
Se
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.9308
eV/atom
Corrected total energy
-57.3816
eV
Raw total energy
-57.3816
eV

Electronic Structure

Indirect band gap
1.1676
eV
Direct band gap
1.3348
eV
DOS at Fermi level
-0.0032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Cu3SnSe4 Tm2Se3 Cu SnSe

Computed at

2019-01-04 17:47:09

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: agm002268752).

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 agm002268752
data_agm002268752
_cell_length_a     4.08929
_cell_length_b     7.04176
_cell_length_c     10.52069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.73109
_cell_volume       290.12683
_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 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.36812 0.47994 0.25000 1.00000
  Sn2 Sn 0.63188 0.52006 0.75000 1.00000
  Se1 Se 0.63875 0.27718 0.06153 1.00000
  Se2 Se 0.36125 0.72282 0.93847 1.00000
  Se3 Se 0.36125 0.72282 0.56153 1.00000
  Se4 Se 0.63875 0.27718 0.43847 1.00000
  Se5 Se 0.06430 0.15985 0.75000 1.00000
  Se6 Se 0.93570 0.84015 0.25000 1.00000
  Cu1 Cu 0.43828 0.93963 0.75000 1.00000
  Cu2 Cu 0.56172 0.06037 0.25000 1.00000
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