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MnTlI4

Alexandria ALEX

Alex-ID: agm005757414 · Space group: I4_1/amd (#141)

Basic Information

Formula
MnTlI4
Alex-ID
agm005757414
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
598.30
ų
Cell a
9.3787
Å
Cell b
9.3776
Å
Cell c
9.3724
Å
α angle
77.73
°
β angle
77.72
°
γ angle
125.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTlI4
Mn
2.00 · 16.7%
Tl
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.3826
eV/atom
Corrected total energy
-40.0640
eV
Raw total energy
-40.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.3907
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

Mn(TlI2)2 I MnI2

Computed at

2023-08-05 02:55:15.358786

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: agm005757414).

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 agm005757414
data_agm005757414
_cell_length_a     9.37867
_cell_length_b     9.37759
_cell_length_c     9.37239
_cell_angle_alpha  77.72619
_cell_angle_beta   77.71891
_cell_angle_gamma  125.10540
_cell_volume       598.30196
_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 0.62501 0.87500 0.75001 1.00000
  Mn2 Mn 0.37502 0.12502 0.24999 1.00000
  Tl1 Tl 0.87502 0.62501 0.25000 1.00000
  Tl2 Tl 0.12497 0.37497 0.75000 1.00000
  I1 I 0.27000 0.69870 0.92868 1.00000
  I2 I 0.62734 0.69868 0.57131 1.00000
  I3 I 0.19870 0.12741 0.07132 1.00000
  I4 I 0.73001 0.30129 0.07131 1.00000
  I5 I 0.19863 0.76995 0.42873 1.00000
  I6 I 0.80128 0.87257 0.92866 1.00000
  I7 I 0.37265 0.30131 0.42870 1.00000
  I8 I 0.80135 0.23000 0.57129 1.00000
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