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Mg2Tl5Pb4

Alexandria ALEX

Alex-ID: agm003363296 · Space group: Immm (#71)

Basic Information

Formula
Mg2Tl5Pb4
Alex-ID
agm003363296
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.23
ų
Cell a
3.4029
Å
Cell b
9.7685
Å
Cell c
11.7368
Å
α angle
114.59
°
β angle
98.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tl5Pb4
Mg
2.00 · 18.2%
Tl
5.00 · 45.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
0.0410
eV/atom
Corrected total energy
-29.4034
eV
Raw total energy
-29.4034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Mg4TlPb5 MgTl2Pb TlPb

Computed at

2022-02-05 08:32:40.961197

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: agm003363296).

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 agm003363296
data_agm003363296
_cell_length_a     3.40295
_cell_length_b     9.76853
_cell_length_c     11.73677
_cell_angle_alpha  114.59182
_cell_angle_beta   98.33551
_cell_angle_gamma  90.00000
_cell_volume       350.22521
_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 0.59024 0.59024 0.18048 1.00000
  Mg2 Mg 0.40976 0.40976 0.81952 1.00000
  Tl1 Tl 0.15755 0.39353 0.31510 1.00000
  Tl2 Tl 0.84245 0.60647 0.68490 1.00000
  Tl3 Tl 0.15755 0.92157 0.31510 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.84245 0.07843 0.68490 1.00000
  Pb1 Pb 0.73496 0.73496 0.46992 1.00000
  Pb2 Pb 0.00000 0.30718 0.00000 1.00000
  Pb3 Pb 0.26504 0.26504 0.53008 1.00000
  Pb4 Pb 1.00000 0.69282 1.00000 1.00000
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