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MnTlSe2

Alexandria ALEX

Alex-ID: agm003103545 · Space group: C2/m (#12)

Basic Information

Formula
MnTlSe2
Alex-ID
agm003103545
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.14
ų
Cell a
18.8869
Å
Cell b
3.9954
Å
Cell c
9.5239
Å
α angle
90.00
°
β angle
141.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTlSe2
Tl
4.00 · 25.0%
Mn
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.2939
eV/atom
Corrected total energy
-78.7713
eV
Raw total energy
-78.7713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
7.0522
Total magnetisation
11.0661
μB

Additional Information

Prototype ID

ABC2_1797_spg12

Decomposition

MnTlSe2

Computed at

2015-08-30 02:05:47

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: agm003103545).

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 agm003103545
data_agm003103545
_cell_length_a     18.88695
_cell_length_b     3.99543
_cell_length_c     9.52393
_cell_angle_alpha  90.00000
_cell_angle_beta   141.01521
_cell_angle_gamma  90.00000
_cell_volume       452.13827
_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
  Tl1 Tl 0.43413 0.99999 0.08296 1.00000
  Tl2 Tl 0.56587 0.00001 0.91704 1.00000
  Tl3 Tl 0.06587 0.49999 0.41704 1.00000
  Tl4 Tl 0.93413 0.50001 0.58296 1.00000
  Mn1 Mn 0.24460 0.99991 0.13903 1.00000
  Mn2 Mn 0.75540 0.00009 0.86097 1.00000
  Mn3 Mn 0.25540 0.49991 0.36097 1.00000
  Mn4 Mn 0.74460 0.50009 0.63903 1.00000
  Se1 Se 0.85268 0.00003 0.79288 1.00000
  Se2 Se 0.14732 0.99997 0.20712 1.00000
  Se3 Se 0.64732 0.50003 0.70712 1.00000
  Se4 Se 0.35268 0.49997 0.29288 1.00000
  Se5 Se 0.13105 0.99998 0.76771 1.00000
  Se6 Se 0.86895 0.00002 0.23229 1.00000
  Se7 Se 0.36895 0.49998 0.73229 1.00000
  Se8 Se 0.63105 0.50002 0.26771 1.00000
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