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MgTlInPb2

Alexandria ALEX

Alex-ID: agm005014538 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MgTlInPb2
Alex-ID
agm005014538
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
283.79
ų
Cell a
5.2244
Å
Cell b
5.2233
Å
Cell c
10.7520
Å
α angle
75.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTlInPb2
Mg
2.00 · 20.0%
Tl
2.00 · 20.0%
In
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
0.0114
eV/atom
Corrected total energy
-28.1806
eV
Raw total energy
-28.1806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.6011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Tl2Pb7 MgIn6 TlPb Mg4In3

Computed at

2022-07-04 15:10:42.632879

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: agm005014538).

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 agm005014538
data_agm005014538
_cell_length_a     5.22442
_cell_length_b     5.22333
_cell_length_c     10.75197
_cell_angle_alpha  75.28513
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.78556
_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 0.25000 0.75698 0.00040 1.00000
  Mg2 Mg 0.75000 0.24302 0.99960 1.00000
  Tl1 Tl 0.75000 0.65664 0.18113 1.00000
  Tl2 Tl 0.25000 0.34336 0.81887 1.00000
  In1 In 0.75000 0.44334 0.60116 1.00000
  In2 In 0.25000 0.55666 0.39884 1.00000
  Pb1 Pb 0.75000 0.83814 0.81674 1.00000
  Pb2 Pb 0.25000 0.16186 0.18326 1.00000
  Pb3 Pb 0.25000 0.95478 0.60527 1.00000
  Pb4 Pb 0.75000 0.04522 0.39473 1.00000
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