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MnTl(GaCl4)2

Alexandria ALEX

Alex-ID: agm004895409 · Space group: R-3 (#148)

Basic Information

Formula
MnTl(GaCl4)2
Alex-ID
agm004895409
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
334.68
ų
Cell a
6.4281
Å
Cell b
6.4281
Å
Cell c
10.0622
Å
α angle
71.37
°
β angle
71.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTl(GaCl4)2
Mn
1.00 · 8.3%
Tl
1.00 · 8.3%
Ga
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-1.3605
eV/atom
Corrected total energy
-43.9516
eV
Raw total energy
-43.9516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
3.9154
Total magnetisation
4.0926
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

TlGaCl4 MnCl2 GaCl2

Computed at

2022-12-20 14:31:07.413670

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: agm004895409).

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 agm004895409
data_agm004895409
_cell_length_a     6.42806
_cell_length_b     6.42806
_cell_length_c     10.06216
_cell_angle_alpha  71.37228
_cell_angle_beta   71.37228
_cell_angle_gamma  60.00000
_cell_volume       334.67997
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.25603 0.25603 0.23192 1.00000
  Ga2 Ga 0.74397 0.74397 0.76808 1.00000
  Cl1 Cl 0.17601 0.17601 0.47196 1.00000
  Cl2 Cl 0.62696 0.26832 0.16037 1.00000
  Cl3 Cl 0.82399 0.82399 0.52804 1.00000
  Cl4 Cl 0.94436 0.62696 0.16037 1.00000
  Cl5 Cl 0.05564 0.37304 0.83963 1.00000
  Cl6 Cl 0.26832 0.94436 0.16037 1.00000
  Cl7 Cl 0.73168 0.05564 0.83963 1.00000
  Cl8 Cl 0.37304 0.73168 0.83963 1.00000
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