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Mg2Tl3SnSe6

Alexandria ALEX

Alex-ID: agm004635143 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Tl3SnSe6
Alex-ID
agm004635143
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.74
ų
Cell a
7.0420
Å
Cell b
7.0420
Å
Cell c
7.6988
Å
α angle
98.80
°
β angle
98.80
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tl3SnSe6
Mg
2.00 · 16.7%
Tl
3.00 · 25.0%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.6369
eV/atom
Corrected total energy
-42.8773
eV
Raw total energy
-42.8773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tl2Se5 Tl2SnSe3 Tl2Se MgSe

Computed at

2022-06-27 20:45:32.003106

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: agm004635143).

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 agm004635143
data_agm004635143
_cell_length_a     7.04202
_cell_length_b     7.04202
_cell_length_c     7.69884
_cell_angle_alpha  98.80286
_cell_angle_beta   98.80286
_cell_angle_gamma  120.00834
_cell_volume       314.73779
_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
  Mg1 Mg 0.33427 0.66573 0.00000 1.00000
  Mg2 Mg 0.66573 0.33427 0.00000 1.00000
  Tl1 Tl 0.16890 0.83110 0.50000 1.00000
  Tl2 Tl 0.83110 0.16890 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93156 0.60123 0.80004 1.00000
  Se2 Se 0.73743 0.73743 0.20625 1.00000
  Se3 Se 0.06844 0.39877 0.19996 1.00000
  Se4 Se 0.60123 0.93156 0.80004 1.00000
  Se5 Se 0.26257 0.26257 0.79375 1.00000
  Se6 Se 0.39877 0.06844 0.19996 1.00000
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