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Mn2Tl3I8

Alexandria ALEX

Alex-ID: agm005606972 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Tl3I8
Alex-ID
agm005606972
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
583.80
ų
Cell a
8.1165
Å
Cell b
9.8529
Å
Cell c
9.2188
Å
α angle
122.30
°
β angle
107.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tl3I8
Mn
2.00 · 15.4%
Tl
3.00 · 23.1%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.4772
eV/atom
Corrected total energy
-44.0432
eV
Raw total energy
-44.0432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0809
eV
DOS at Fermi level
7.4528
Total magnetisation
8.9834
μB

Additional Information

Prototype ID

A2B3C8_346_spg12

Decomposition

Mn(TlI2)2 I MnI2

Computed at

2023-06-16 01:25:03.552381

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: agm005606972).

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 agm005606972
data_agm005606972
_cell_length_a     8.11653
_cell_length_b     9.85294
_cell_length_c     9.21876
_cell_angle_alpha  122.30297
_cell_angle_beta   107.19028
_cell_angle_gamma  90.00001
_cell_volume       583.80483
_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 0.63417 0.68459 0.36918 1.00000
  Mn2 Mn 0.36583 0.31541 0.63082 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.71991 0.00000 1.00000
  Tl3 Tl 1.00000 0.28009 1.00000 1.00000
  I1 I 0.71076 0.35112 0.70225 1.00000
  I2 I 0.28924 0.64888 0.29775 1.00000
  I3 I 0.77989 0.86931 0.73862 1.00000
  I4 I 0.22011 0.13069 0.26138 1.00000
  I5 I 0.74442 0.40496 0.26561 1.00000
  I6 I 0.74442 0.86065 0.26561 1.00000
  I7 I 0.25558 0.13935 0.73439 1.00000
  I8 I 0.25558 0.59504 0.73439 1.00000
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