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Mn2Tl2Se

Alexandria ALEX

Alex-ID: agm002996971 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn2Tl2Se
Alex-ID
agm002996971
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
217.66
ų
Cell a
6.7763
Å
Cell b
6.7763
Å
Cell c
4.7401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tl2Se
Tl
4.00 · 40.0%
Mn
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3742
eV/atom
Formation energy
0.1510
eV/atom
Corrected total energy
-51.6144
eV
Raw total energy
-51.6144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.5101
Total magnetisation
15.5226
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Tl2Se Mn

Computed at

2016-12-05 09:45:41

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: agm002996971).

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 agm002996971
data_agm002996971
_cell_length_a     6.77626
_cell_length_b     6.77626
_cell_length_c     4.74014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.65644
_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 0.16353 0.66353 0.50000 1.00000
  Tl2 Tl 0.66353 0.83647 0.50000 1.00000
  Tl3 Tl 0.83647 0.33647 0.50000 1.00000
  Tl4 Tl 0.33647 0.16353 0.50000 1.00000
  Mn1 Mn 0.34966 0.84966 0.00000 1.00000
  Mn2 Mn 0.84966 0.65034 0.00000 1.00000
  Mn3 Mn 0.65034 0.15034 0.00000 1.00000
  Mn4 Mn 0.15034 0.34966 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
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