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K2Mg(TlI2)3

Alexandria ALEX

Alex-ID: agm004650488 · Space group: C2/m (#12)

Basic Information

Formula
K2Mg(TlI2)3
Alex-ID
agm004650488
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
509.78
ų
Cell a
8.5860
Å
Cell b
8.5860
Å
Cell c
8.4703
Å
α angle
99.72
°
β angle
99.72
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mg(TlI2)3
K
2.00 · 16.7%
Mg
1.00 · 8.3%
Tl
3.00 · 25.0%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.8571
eV/atom
Corrected total energy
-30.4834
eV
Raw total energy
-30.4834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9635
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

KTlI2 MgI2 Tl

Computed at

2022-06-27 21:17:59.373841

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: agm004650488).

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 agm004650488
data_agm004650488
_cell_length_a     8.58604
_cell_length_b     8.58604
_cell_length_c     8.47028
_cell_angle_alpha  99.72255
_cell_angle_beta   99.72255
_cell_angle_gamma  119.87185
_cell_volume       509.77610
_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
  K1 K 0.33694 0.66306 0.00000 1.00000
  K2 K 0.66306 0.33694 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17798 0.82202 0.50000 1.00000
  Tl2 Tl 0.82202 0.17798 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  I1 I 0.92664 0.62240 0.77284 1.00000
  I2 I 0.78396 0.78396 0.23217 1.00000
  I3 I 0.07336 0.37760 0.22716 1.00000
  I4 I 0.62240 0.92664 0.77284 1.00000
  I5 I 0.21604 0.21604 0.76783 1.00000
  I6 I 0.37760 0.07336 0.22716 1.00000
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