Navigation

HEAS Data Platform · Materials Science Database

Mn2Tl3SnSe6

Alexandria ALEX

Alex-ID: agm004635144 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Tl3SnSe6
Alex-ID
agm004635144
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.78
ų
Cell a
6.8020
Å
Cell b
6.8020
Å
Cell c
7.8958
Å
α angle
98.22
°
β angle
98.22
°
γ angle
119.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tl3SnSe6
Mn
2.00 · 16.7%
Tl
3.00 · 25.0%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.4232
eV/atom
Corrected total energy
-55.4626
eV
Raw total energy
-55.4626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
4.5946
Total magnetisation
7.0716
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

MnTlSe2 Mn4TlSe8 Tl2Se SnSe

Computed at

2022-06-27 22:24:14.597125

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: agm004635144).

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 agm004635144
data_agm004635144
_cell_length_a     6.80201
_cell_length_b     6.80201
_cell_length_c     7.89584
_cell_angle_alpha  98.21639
_cell_angle_beta   98.21639
_cell_angle_gamma  119.82567
_cell_volume       303.77939
_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
  Mn1 Mn 0.33269 0.66731 0.00000 1.00000
  Mn2 Mn 0.66731 0.33269 0.00000 1.00000
  Tl1 Tl 0.15715 0.84285 0.50000 1.00000
  Tl2 Tl 0.84285 0.15715 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 0.93716 0.57382 0.80907 1.00000
  Se2 Se 0.69806 0.69806 0.18415 1.00000
  Se3 Se 0.06284 0.42618 0.19093 1.00000
  Se4 Se 0.57382 0.93716 0.80907 1.00000
  Se5 Se 0.30194 0.30194 0.81585 1.00000
  Se6 Se 0.42618 0.06284 0.19093 1.00000
Get direct link