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HEAS Data Platform · Materials Science Database

MnTlICl6

Alexandria ALEX

Alex-ID: agm005099982 · Space group: C2 (#5)

Basic Information

Formula
MnTlICl6
Alex-ID
agm005099982
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
317.50
ų
Cell a
8.0614
Å
Cell b
8.0637
Å
Cell c
6.5378
Å
α angle
104.17
°
β angle
75.60
°
γ angle
59.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTlICl6
Mn
1.00 · 11.1%
Tl
1.00 · 11.1%
I
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-1.1034
eV/atom
Corrected total energy
-30.5397
eV
Raw total energy
-30.5397
eV

Electronic Structure

Indirect band gap
0.7371
eV
Direct band gap
0.7863
eV
DOS at Fermi level
-0.2097
Total magnetisation
2.9801
μB

Additional Information

Prototype ID

ABCD6_282_spg5

Decomposition

Mn(TlCl3)2 MnCl3 ICl3 ICl

Computed at

2022-12-21 19:47:46.980332

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: agm005099982).

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 agm005099982
data_agm005099982
_cell_length_a     8.06138
_cell_length_b     8.06368
_cell_length_c     6.53778
_cell_angle_alpha  104.17486
_cell_angle_beta   75.59795
_cell_angle_gamma  59.46406
_cell_volume       317.49805
_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 0.33836 0.33864 0.49986 1.00000
  Tl1 Tl 0.99202 0.98968 0.00051 1.00000
  I1 I 0.71920 0.71961 0.50007 1.00000
  Cl1 Cl 0.05111 0.35844 0.41679 1.00000
  Cl2 Cl 0.35788 0.05129 0.58298 1.00000
  Cl3 Cl 0.62007 0.26878 0.56101 1.00000
  Cl4 Cl 0.10221 0.54962 0.88653 1.00000
  Cl5 Cl 0.26862 0.62053 0.43899 1.00000
  Cl6 Cl 0.55027 0.10346 0.11317 1.00000
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