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Mg4Tl4Pb3

Alexandria ALEX

Alex-ID: agm005708693 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg4Tl4Pb3
Alex-ID
agm005708693
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.04
ų
Cell a
3.5230
Å
Cell b
9.2199
Å
Cell c
10.4057
Å
α angle
113.51
°
β angle
100.00
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Tl4Pb3
Mg
4.00 · 36.4%
Tl
4.00 · 36.4%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-26.8969
eV
Raw total energy
-26.8969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
4.3024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Mg4TlPb5 MgTl2Pb Mg2Tl

Computed at

2023-06-29 22:08:56.396140

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: agm005708693).

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 agm005708693
data_agm005708693
_cell_length_a     3.52301
_cell_length_b     9.21988
_cell_length_c     10.40568
_cell_angle_alpha  113.50797
_cell_angle_beta   100.00407
_cell_angle_gamma  90.59689
_cell_volume       304.03816
_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 0.48825 0.19425 0.97980 1.00000
  Mg2 Mg 0.51175 0.80575 0.02020 1.00000
  Mg3 Mg 0.26347 0.70701 0.51907 1.00000
  Mg4 Mg 0.73653 0.29299 0.48093 1.00000
  Tl1 Tl 0.63726 0.47192 0.27619 1.00000
  Tl2 Tl 0.33420 0.13124 0.65313 1.00000
  Tl3 Tl 0.66580 0.86876 0.34687 1.00000
  Tl4 Tl 0.36274 0.52808 0.72381 1.00000
  Pb1 Pb 0.09952 0.10770 0.20923 1.00000
  Pb2 Pb 0.90048 0.89230 0.79077 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
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