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MnTl5I8

Alexandria ALEX

Alex-ID: agm006092276 · Space group: I-4 (#82)

Basic Information

Formula
MnTl5I8
Alex-ID
agm006092276
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
611.51
ų
Cell a
9.2812
Å
Cell b
9.2812
Å
Cell c
9.2812
Å
α angle
112.19
°
β angle
104.16
°
γ angle
112.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTl5I8
Mn
1.00 · 7.1%
Tl
5.00 · 35.7%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.5137
eV/atom
Corrected total energy
-40.5944
eV
Raw total energy
-40.5944
eV

Electronic Structure

Indirect band gap
0.4382
eV
Direct band gap
0.4953
eV
DOS at Fermi level
-0.3048
Total magnetisation
3.9805
μB

Additional Information

Prototype ID

AB5C8_123_spg5

Decomposition

Mn(TlI2)2 TlI I

Computed at

2023-08-11 04:56:18.654278

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: agm006092276).

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 agm006092276
data_agm006092276
_cell_length_a     9.28115
_cell_length_b     9.28115
_cell_length_c     9.28115
_cell_angle_alpha  112.19221
_cell_angle_beta   104.15643
_cell_angle_gamma  112.19222
_cell_volume       611.51471
_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 0.25000 0.50000 0.75000 1.00000
  Tl1 Tl 0.01202 0.40151 0.16455 1.00000
  Tl2 Tl 0.83545 0.84747 0.23696 1.00000
  Tl3 Tl 0.76304 0.59849 0.61052 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Tl5 Tl 0.38948 0.15253 0.98798 1.00000
  I1 I 0.16129 0.70232 0.94882 1.00000
  I2 I 0.05118 0.21246 0.75349 1.00000
  I3 I 0.71764 0.21926 0.32471 1.00000
  I4 I 0.67529 0.39293 0.89455 1.00000
  I5 I 0.50162 0.60707 0.28236 1.00000
  I6 I 0.54103 0.78754 0.83871 1.00000
  I7 I 0.24651 0.29768 0.45897 1.00000
  I8 I 0.10545 0.78074 0.49838 1.00000
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