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Mg5Tl2Ag

Alexandria ALEX

Alex-ID: agm003479567 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg5Tl2Ag
Alex-ID
agm003479567
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.86
ų
Cell a
4.8435
Å
Cell b
4.8435
Å
Cell c
8.4750
Å
α angle
106.60
°
β angle
106.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Tl2Ag
Mg
5.00 · 62.5%
Tl
2.00 · 25.0%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.0418
eV/atom
Corrected total energy
-15.8909
eV
Raw total energy
-15.8909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Mg2Ag Mg2Tl Tl

Computed at

2022-02-21 02:58:34.285779

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: agm003479567).

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 agm003479567
data_agm003479567
_cell_length_a     4.84351
_cell_length_b     4.84351
_cell_length_c     8.47503
_cell_angle_alpha  106.60381
_cell_angle_beta   106.60381
_cell_angle_gamma  90.00000
_cell_volume       181.86321
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.88482 0.38482 0.76965 1.00000
  Mg3 Mg 0.38482 0.88482 0.76965 1.00000
  Mg4 Mg 0.11518 0.61518 0.23035 1.00000
  Mg5 Mg 0.61518 0.11518 0.23035 1.00000
  Tl1 Tl 0.74768 0.74768 0.49537 1.00000
  Tl2 Tl 0.25232 0.25232 0.50463 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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