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Mg8Tl2Zn3

Alexandria ALEX

Alex-ID: agm005642491 · Space group: Cmmm (#65)

Basic Information

Formula
Mg8Tl2Zn3
Alex-ID
agm005642491
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
300.34
ų
Cell a
4.5521
Å
Cell b
9.2446
Å
Cell c
8.5003
Å
α angle
122.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Tl2Zn3
Mg
8.00 · 61.5%
Tl
2.00 · 15.4%
Zn
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-21.1535
eV
Raw total energy
-21.1535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
3.8956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Mg6Tl2Zn MgZn

Computed at

2023-06-16 00:56:31.857090

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: agm005642491).

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 agm005642491
data_agm005642491
_cell_length_a     4.55211
_cell_length_b     9.24460
_cell_length_c     8.50030
_cell_angle_alpha  122.89976
_cell_angle_beta   89.99992
_cell_angle_gamma  90.00000
_cell_volume       300.34415
_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 0.00000 0.60884 0.21847 1.00000
  Mg2 Mg 1.00000 0.39116 0.78153 1.00000
  Mg3 Mg 1.00000 0.12514 0.24953 1.00000
  Mg4 Mg 0.00000 0.87486 0.75047 1.00000
  Mg5 Mg 0.50000 0.63170 0.76320 1.00000
  Mg6 Mg 0.50000 0.13096 0.76172 1.00000
  Mg7 Mg 0.50000 0.86904 0.23828 1.00000
  Mg8 Mg 0.50000 0.36830 0.23680 1.00000
  Tl1 Tl 0.50000 0.25629 0.51213 1.00000
  Tl2 Tl 0.50000 0.74371 0.48787 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 1.00000 0.23922 0.99895 1.00000
  Zn3 Zn 0.00000 0.76078 0.00105 1.00000
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