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Mg5TlCdGa2

Alexandria ALEX

Alex-ID: agm005176291 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Mg5TlCdGa2
Alex-ID
agm005176291
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
408.98
ų
Cell a
6.8266
Å
Cell b
6.8266
Å
Cell c
10.0159
Å
α angle
109.93
°
β angle
109.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5TlCdGa2
Mg
10.00 · 55.6%
Tl
2.00 · 11.1%
Cd
2.00 · 11.1%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.0441
eV/atom
Corrected total energy
-35.4366
eV
Raw total energy
-35.4366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Mg2Ga MgCd Tl

Computed at

2023-01-16 04:38:45.033661

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: agm005176291).

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 agm005176291
data_agm005176291
_cell_length_a     6.82664
_cell_length_b     6.82664
_cell_length_c     10.01586
_cell_angle_alpha  109.92510
_cell_angle_beta   109.92510
_cell_angle_gamma  90.00000
_cell_volume       408.98224
_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 0.93006 0.43006 0.24374 1.00000
  Mg2 Mg 0.68632 0.18632 0.75626 1.00000
  Mg3 Mg 0.06994 0.56994 0.75626 1.00000
  Mg4 Mg 0.18632 0.06994 0.75626 1.00000
  Mg5 Mg 0.56994 0.68632 0.75626 1.00000
  Mg6 Mg 0.81368 0.93006 0.24374 1.00000
  Mg7 Mg 0.43006 0.31368 0.24374 1.00000
  Mg8 Mg 0.31368 0.81368 0.24374 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.25000 0.25000 0.50000 1.00000
  Cd2 Cd 0.75000 0.75000 0.50000 1.00000
  Ga1 Ga 0.12910 0.37090 0.00000 1.00000
  Ga2 Ga 0.62910 0.12910 0.00000 1.00000
  Ga3 Ga 0.37090 0.87090 1.00000 1.00000
  Ga4 Ga 0.87090 0.62910 0.00000 1.00000
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