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Mn(Tl2Sn)4

Alexandria ALEX

Alex-ID: agm097401436 · Space group: Cm (#8)

Basic Information

Formula
Mn(Tl2Sn)4
Alex-ID
agm097401436
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
380.17
ų
Cell a
5.3912
Å
Cell b
8.7239
Å
Cell c
9.6882
Å
α angle
63.25
°
β angle
71.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Tl2Sn)4
Mn
1.00 · 7.7%
Tl
8.00 · 61.5%
Sn
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
0.1025
eV/atom
Corrected total energy
-42.7789
eV
Raw total energy
-42.7789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
5.8608
Total magnetisation
3.4934
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

Tl17Sn12 Tl MnSn

Computed at

2025-06-22 03:39:20

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: agm097401436).

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 agm097401436
data_agm097401436
_cell_length_a     5.39116
_cell_length_b     8.72388
_cell_length_c     9.68819
_cell_angle_alpha  63.24984
_cell_angle_beta   71.44298
_cell_angle_gamma  90.00222
_cell_volume       380.16746
_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 0.35225 0.91776 0.16493 1.00000
  Tl1 Tl 0.58238 0.27296 0.04585 1.00000
  Tl2 Tl 0.58247 0.68120 0.04613 1.00000
  Tl3 Tl 0.82151 0.65136 0.69724 1.00000
  Tl4 Tl 0.79185 0.14912 0.70165 1.00000
  Tl5 Tl 0.46705 0.77058 0.45852 1.00000
  Tl6 Tl 0.43595 0.28835 0.42296 1.00000
  Tl7 Tl 0.25902 0.35270 0.77720 1.00000
  Tl8 Tl 0.25893 0.86975 0.77748 1.00000
  Sn1 Sn 0.91248 0.95693 0.08655 1.00000
  Sn2 Sn 0.02830 0.44378 0.11227 1.00000
  Sn3 Sn 0.00395 0.58709 0.35447 1.00000
  Sn4 Sn 0.00386 0.05843 0.35473 1.00000
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