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Mn(TlCl2)2

Alexandria ALEX

Alex-ID: agm012178177 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn(TlCl2)2
Alex-ID
agm012178177
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
232.59
ų
Cell a
7.4809
Å
Cell b
7.4809
Å
Cell c
4.1561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(TlCl2)2
Mn
1.00 · 14.3%
Tl
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-1.3156
eV/atom
Corrected total energy
-28.1264
eV
Raw total energy
-28.1264
eV

Electronic Structure

Indirect band gap
0.4264
eV
Direct band gap
0.7131
eV
DOS at Fermi level
-0.0315
Total magnetisation
5.0005
μB

Additional Information

Prototype ID

AB2C4_114_spg123

Decomposition

Mn(TlCl2)2

Computed at

2025-04-17 23:26:21

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: agm012178177).

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 agm012178177
data_agm012178177
_cell_length_a     7.48094
_cell_length_b     7.48094
_cell_length_c     4.15610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.59410
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.77239 0.77239 0.00000 1.00000
  Cl2 Cl 0.77239 0.22761 0.00000 1.00000
  Cl3 Cl 0.22761 0.77239 0.00000 1.00000
  Cl4 Cl 0.22761 0.22761 0.00000 1.00000
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