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Mg6TlPb5

Alexandria ALEX

Alex-ID: agm006111163 · Space group: Immm (#71)

Basic Information

Formula
Mg6TlPb5
Alex-ID
agm006111163
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.72
ų
Cell a
5.2194
Å
Cell b
9.1356
Å
Cell c
9.1361
Å
α angle
119.06
°
β angle
106.82
°
γ angle
106.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6TlPb5
Pb
5.00 · 41.7%
Mg
6.00 · 50.0%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.0504
eV/atom
Corrected total energy
-31.0806
eV
Raw total energy
-31.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Mg2Pb Mg4TlPb5 Mg2Tl

Computed at

2023-09-17 18:38:32.555758

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: agm006111163).

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 agm006111163
data_agm006111163
_cell_length_a     5.21944
_cell_length_b     9.13558
_cell_length_c     9.13612
_cell_angle_alpha  119.05867
_cell_angle_beta   106.82402
_cell_angle_gamma  106.81387
_cell_volume       312.72236
_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
  Pb1 Pb 0.50000 0.16854 0.83146 1.00000
  Pb2 Pb 0.00000 0.33612 0.66388 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 1.00000 0.66388 0.33612 1.00000
  Pb5 Pb 0.50000 0.83146 0.16854 1.00000
  Mg1 Mg 0.24808 0.08153 0.41191 1.00000
  Mg2 Mg 0.75192 0.58809 0.91847 1.00000
  Mg3 Mg 0.73814 0.23999 0.23999 1.00000
  Mg4 Mg 0.26186 0.76001 0.76001 1.00000
  Mg5 Mg 0.24808 0.41191 0.08153 1.00000
  Mg6 Mg 0.75192 0.91847 0.58809 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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