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MgTiTlCl6

Alexandria ALEX

Alex-ID: agm005068630 · Space group: P-31c (#163)

Basic Information

Formula
MgTiTlCl6
Alex-ID
agm005068630
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
520.14
ų
Cell a
6.5033
Å
Cell b
6.5033
Å
Cell c
14.2010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTiTlCl6
Mg
2.00 · 11.1%
Ti
2.00 · 11.1%
Tl
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.9463
eV/atom
Corrected total energy
-73.7917
eV
Raw total energy
-73.7917
eV

Electronic Structure

Indirect band gap
0.0381
eV
Direct band gap
0.0574
eV
DOS at Fermi level
12.9761
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Ti2(TlCl3)3 TiCl3 MgCl2

Computed at

2022-08-09 03:19:25.420994

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: agm005068630).

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 agm005068630
data_agm005068630
_cell_length_a     6.50330
_cell_length_b     6.50330
_cell_length_c     14.20101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       520.13753
_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
  Mg1 Mg 0.33333 0.66667 0.25000 1.00000
  Mg2 Mg 0.66667 0.33333 0.75000 1.00000
  Ti1 Ti 0.66667 0.33333 0.25000 1.00000
  Ti2 Ti 0.33333 0.66667 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.62847 0.61943 0.15087 1.00000
  Cl2 Cl 0.99096 0.37153 0.15087 1.00000
  Cl3 Cl 0.37153 0.99097 0.65087 1.00000
  Cl4 Cl 0.00904 0.62847 0.84913 1.00000
  Cl5 Cl 0.38056 0.37153 0.34913 1.00000
  Cl6 Cl 0.99096 0.61943 0.34913 1.00000
  Cl7 Cl 0.61944 0.99097 0.84913 1.00000
  Cl8 Cl 0.62847 0.00903 0.34913 1.00000
  Cl9 Cl 0.00904 0.38057 0.65087 1.00000
  Cl10 Cl 0.38056 0.00903 0.15087 1.00000
  Cl11 Cl 0.61944 0.62847 0.65087 1.00000
  Cl12 Cl 0.37153 0.38057 0.84913 1.00000
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