Navigation

HEAS Data Platform · Materials Science Database

Mg8Tl6Zn

Alexandria ALEX

Alex-ID: agm072474635 · Space group: R-3 (#148)

Basic Information

Formula
Mg8Tl6Zn
Alex-ID
agm072474635
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
374.97
ų
Cell a
7.6832
Å
Cell b
7.6832
Å
Cell c
7.6832
Å
α angle
67.97
°
β angle
67.97
°
γ angle
67.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Tl6Zn
Mg
8.00 · 53.3%
Tl
6.00 · 40.0%
Zn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
0.0103
eV/atom
Corrected total energy
-28.0775
eV
Raw total energy
-28.0775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Mg2Tl Mg4Zn7 Tl

Computed at

2024-10-06 17:35:33.220563

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: agm072474635).

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 agm072474635
data_agm072474635
_cell_length_a     7.68320
_cell_length_b     7.68320
_cell_length_c     7.68320
_cell_angle_alpha  67.97158
_cell_angle_beta   67.97158
_cell_angle_gamma  67.97158
_cell_volume       374.96999
_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 0.74198 0.74198 0.74198 1.00000
  Mg2 Mg 0.25802 0.25802 0.25802 1.00000
  Mg3 Mg 0.11488 0.65248 0.93032 1.00000
  Mg4 Mg 0.65248 0.93032 0.11488 1.00000
  Mg5 Mg 0.93032 0.11488 0.65248 1.00000
  Mg6 Mg 0.88512 0.34752 0.06968 1.00000
  Mg7 Mg 0.34752 0.06968 0.88512 1.00000
  Mg8 Mg 0.06968 0.88512 0.34752 1.00000
  Tl1 Tl 0.84277 0.55637 0.37555 1.00000
  Tl2 Tl 0.55637 0.37555 0.84277 1.00000
  Tl3 Tl 0.37555 0.84277 0.55637 1.00000
  Tl4 Tl 0.15723 0.44363 0.62445 1.00000
  Tl5 Tl 0.44363 0.62445 0.15723 1.00000
  Tl6 Tl 0.62445 0.15723 0.44363 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Get direct link