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Mg3Tl5Cd

Alexandria ALEX

Alex-ID: agm003563545 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Tl5Cd
Alex-ID
agm003563545
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
543.63
ų
Cell a
7.6408
Å
Cell b
7.6408
Å
Cell c
11.9930
Å
α angle
64.17
°
β angle
64.17
°
γ angle
92.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Tl5Cd
Mg
6.00 · 33.3%
Tl
10.00 · 55.6%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1438
eV/atom
Formation energy
0.1044
eV/atom
Corrected total energy
-33.1987
eV
Raw total energy
-33.1987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
10.3221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_232_spg12

Decomposition

Mg2Tl Tl MgCd

Computed at

2022-03-25 00:59:34.708677

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: agm003563545).

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 agm003563545
data_agm003563545
_cell_length_a     7.64081
_cell_length_b     7.64081
_cell_length_c     11.99297
_cell_angle_alpha  64.17422
_cell_angle_beta   64.17422
_cell_angle_gamma  92.39654
_cell_volume       543.62634
_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 0.67313 0.67313 0.82432 1.00000
  Mg2 Mg 0.66960 0.66960 0.32892 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Mg4 Mg 0.00000 0.00000 0.50000 1.00000
  Mg5 Mg 0.32687 0.32687 0.17568 1.00000
  Mg6 Mg 0.33040 0.33040 0.67108 1.00000
  Tl1 Tl 0.86258 0.33980 0.31780 1.00000
  Tl2 Tl 0.26265 0.73735 0.00000 1.00000
  Tl3 Tl 0.67496 0.67496 0.07416 1.00000
  Tl4 Tl 0.32551 0.32551 0.42605 1.00000
  Tl5 Tl 0.67449 0.67449 0.57395 1.00000
  Tl6 Tl 0.32504 0.32504 0.92584 1.00000
  Tl7 Tl 0.33980 0.86258 0.31780 1.00000
  Tl8 Tl 0.73735 0.26265 0.00000 1.00000
  Tl9 Tl 0.13742 0.66020 0.68220 1.00000
  Tl10 Tl 0.66020 0.13742 0.68220 1.00000
  Cd1 Cd 0.00495 0.00495 0.75322 1.00000
  Cd2 Cd 0.99505 0.99505 0.24678 1.00000
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