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MgTl2InPb

Alexandria ALEX

Alex-ID: agm005010555 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MgTl2InPb
Alex-ID
agm005010555
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
283.03
ų
Cell a
5.6865
Å
Cell b
9.0207
Å
Cell c
5.8927
Å
α angle
110.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl2InPb
Mg
2.00 · 20.0%
Tl
4.00 · 40.0%
In
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-25.3943
eV
Raw total energy
-25.3943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
3.8383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Tl6In MgIn6 TlPb Mg4In3

Computed at

2022-07-04 14:12:44.574627

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: agm005010555).

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 agm005010555
data_agm005010555
_cell_length_a     5.68654
_cell_length_b     9.02066
_cell_length_c     5.89267
_cell_angle_alpha  110.55355
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.03115
_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 0.69259 0.77282 1.00000
  Mg2 Mg 0.75000 0.30741 0.22718 1.00000
  Tl1 Tl 0.75000 0.70429 0.43921 1.00000
  Tl2 Tl 0.25000 0.29571 0.56079 1.00000
  Tl3 Tl 0.75000 0.50375 0.82850 1.00000
  Tl4 Tl 0.25000 0.49625 0.17150 1.00000
  In1 In 0.25000 0.88544 0.36042 1.00000
  In2 In 0.75000 0.11456 0.63958 1.00000
  Pb1 Pb 0.25000 0.08745 0.95366 1.00000
  Pb2 Pb 0.75000 0.91255 0.04634 1.00000
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