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Mg6TlZn2

Alexandria ALEX

Alex-ID: agm005702844 · Space group: Immm (#71)

Basic Information

Formula
Mg6TlZn2
Alex-ID
agm005702844
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
388.27
ų
Cell a
7.9745
Å
Cell b
7.9745
Å
Cell c
7.9745
Å
α angle
104.94
°
β angle
110.27
°
γ angle
113.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6TlZn2
Mg
12.00 · 66.7%
Tl
2.00 · 11.1%
Zn
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.0345
eV/atom
Corrected total energy
-29.6011
eV
Raw total energy
-29.6011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.2009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Mg2Zn Mg3Tl MgZn

Computed at

2023-07-08 16:09:44.392447

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: agm005702844).

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 agm005702844
data_agm005702844
_cell_length_a     7.97449
_cell_length_b     7.97449
_cell_length_c     7.97449
_cell_angle_alpha  104.93872
_cell_angle_beta   110.27206
_cell_angle_gamma  113.31187
_cell_volume       388.26770
_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 0.52811 0.80991 0.71821 1.00000
  Mg2 Mg 0.47189 0.19009 0.28179 1.00000
  Mg3 Mg 0.09170 0.80991 0.28179 1.00000
  Mg4 Mg 0.90830 0.19009 0.71821 1.00000
  Mg5 Mg 0.79137 0.04367 0.25230 1.00000
  Mg6 Mg 0.20863 0.95633 0.74770 1.00000
  Mg7 Mg 0.20863 0.46094 0.25230 1.00000
  Mg8 Mg 0.79137 0.53906 0.74770 1.00000
  Mg9 Mg 0.71199 0.32468 0.03667 1.00000
  Mg10 Mg 0.28801 0.67532 0.96333 1.00000
  Mg11 Mg 0.28801 0.32468 0.61269 1.00000
  Mg12 Mg 0.71199 0.67532 0.38731 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.12850 0.62850 1.00000
  Zn2 Zn 0.50000 0.87150 0.37150 1.00000
  Zn3 Zn 0.64880 0.64880 0.00000 1.00000
  Zn4 Zn 0.35120 0.35120 1.00000 1.00000
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