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Mg3Tl3Cd

Alexandria ALEX

Alex-ID: agm003548331 · Space group: R-3 (#148)

Basic Information

Formula
Mg3Tl3Cd
Alex-ID
agm003548331
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
353.90
ų
Cell a
8.5145
Å
Cell b
8.5145
Å
Cell c
7.4792
Å
α angle
55.31
°
β angle
55.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Tl3Cd
Mg
6.00 · 42.9%
Tl
6.00 · 42.9%
Cd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.0121
eV/atom
Corrected total energy
-25.7818
eV
Raw total energy
-25.7818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
4.4780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_287_spg148

Decomposition

Mg2Tl Tl MgCd

Computed at

2022-04-25 21:49:13.491801

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: agm003548331).

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 agm003548331
data_agm003548331
_cell_length_a     8.51447
_cell_length_b     8.51447
_cell_length_c     7.47924
_cell_angle_alpha  55.30505
_cell_angle_beta   55.30505
_cell_angle_gamma  60.00000
_cell_volume       353.89927
_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 0.46505 0.61506 0.74391 1.00000
  Mg2 Mg 0.61506 0.17598 0.74391 1.00000
  Mg3 Mg 0.17598 0.46505 0.74391 1.00000
  Mg4 Mg 0.82402 0.53495 0.25609 1.00000
  Mg5 Mg 0.38494 0.82402 0.25609 1.00000
  Mg6 Mg 0.53495 0.38494 0.25609 1.00000
  Tl1 Tl 0.12021 0.66968 0.25970 1.00000
  Tl2 Tl 0.95041 0.12021 0.25970 1.00000
  Tl3 Tl 0.66968 0.95041 0.25970 1.00000
  Tl4 Tl 0.33032 0.04959 0.74030 1.00000
  Tl5 Tl 0.04959 0.87979 0.74030 1.00000
  Tl6 Tl 0.87979 0.33032 0.74030 1.00000
  Cd1 Cd 0.27490 0.27490 0.17530 1.00000
  Cd2 Cd 0.72510 0.72510 0.82470 1.00000
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