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Mn2Tl2SiSe6

Alexandria ALEX

Alex-ID: agm004583147 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mn2Tl2SiSe6
Alex-ID
agm004583147
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.01
ų
Cell a
6.3571
Å
Cell b
6.3571
Å
Cell c
8.1059
Å
α angle
97.41
°
β angle
97.41
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tl2SiSe6
Mn
2.00 · 18.2%
Tl
2.00 · 18.2%
Si
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.4139
eV/atom
Corrected total energy
-53.9914
eV
Raw total energy
-53.9914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
4.2758
Total magnetisation
6.5129
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Mn4TlSe8 Tl2SiSe3 MnSe2 MnSi

Computed at

2022-06-24 22:54:05.625584

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: agm004583147).

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 agm004583147
data_agm004583147
_cell_length_a     6.35707
_cell_length_b     6.35707
_cell_length_c     8.10591
_cell_angle_alpha  97.41125
_cell_angle_beta   97.41125
_cell_angle_gamma  120.02616
_cell_volume       274.00912
_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 0.33144 0.66856 0.50000 1.00000
  Mn2 Mn 0.66856 0.33144 0.50000 1.00000
  Tl1 Tl 0.83397 0.16603 0.00000 1.00000
  Tl2 Tl 0.16603 0.83397 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.72683 0.72683 0.67502 1.00000
  Se2 Se 0.06046 0.38800 0.67625 1.00000
  Se3 Se 0.27317 0.27317 0.32498 1.00000
  Se4 Se 0.38800 0.06046 0.67625 1.00000
  Se5 Se 0.93954 0.61200 0.32375 1.00000
  Se6 Se 0.61200 0.93954 0.32375 1.00000
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