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Mg8TlCd3

Alexandria ALEX

Alex-ID: agm005970596 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg8TlCd3
Alex-ID
agm005970596
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
310.84
ų
Cell a
8.2539
Å
Cell b
8.2723
Å
Cell c
8.2381
Å
α angle
48.68
°
β angle
108.99
°
γ angle
131.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8TlCd3
Mg
8.00 · 66.7%
Tl
1.00 · 8.3%
Cd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
0.0380
eV/atom
Corrected total energy
-17.4381
eV
Raw total energy
-17.4381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

Mg2Cd Mg2Tl

Computed at

2023-09-08 09:53:39.658355

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: agm005970596).

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 agm005970596
data_agm005970596
_cell_length_a     8.25395
_cell_length_b     8.27233
_cell_length_c     8.23809
_cell_angle_alpha  48.68195
_cell_angle_beta   108.98614
_cell_angle_gamma  131.36743
_cell_volume       310.84391
_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 0.12654 1.00000 0.38013 1.00000
  Mg2 Mg 0.37945 0.50633 0.62111 1.00000
  Mg3 Mg 0.87312 0.49367 0.12744 1.00000
  Mg4 Mg 0.62048 0.00000 0.87412 1.00000
  Mg5 Mg 0.87358 0.00000 0.62002 1.00000
  Mg6 Mg 0.62049 0.49365 0.37881 1.00000
  Mg7 Mg 0.12684 0.50635 0.87246 1.00000
  Mg8 Mg 0.37964 0.00000 0.12604 1.00000
  Tl1 Tl 0.00001 1.00000 0.00003 1.00000
  Cd1 Cd 0.74998 0.50003 0.74995 1.00000
  Cd2 Cd 0.24995 0.49997 0.24997 1.00000
  Cd3 Cd 0.50011 0.00000 0.50007 1.00000
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