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Mg(Tl2Ag)4

Alexandria ALEX

Alex-ID: agm097747671 · Space group: P1 (#1)

Basic Information

Formula
Mg(Tl2Ag)4
Alex-ID
agm097747671
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
338.60
ų
Cell a
3.4177
Å
Cell b
9.5426
Å
Cell c
11.5298
Å
α angle
112.16
°
β angle
79.81
°
γ angle
102.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Tl2Ag)4
Mg
1.00 · 7.7%
Tl
8.00 · 61.5%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
0.0805
eV/atom
Corrected total energy
-30.8830
eV
Raw total energy
-30.8830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1095
eV
DOS at Fermi level
4.0279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

MgAg3 Ag Tl

Computed at

2025-06-22 03:07:40

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: agm097747671).

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 agm097747671
data_agm097747671
_cell_length_a     3.41773
_cell_length_b     9.54263
_cell_length_c     11.52981
_cell_angle_alpha  112.15910
_cell_angle_beta   79.80701
_cell_angle_gamma  102.03015
_cell_volume       338.59878
_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 0.75431 0.10453 0.05244 1.00000
  Tl1 Tl 0.15882 0.18548 0.30322 1.00000
  Tl2 Tl 0.43816 0.27968 0.90593 1.00000
  Tl3 Tl 0.33923 0.70584 0.47545 1.00000
  Tl4 Tl 0.11006 0.54631 0.72231 1.00000
  Tl5 Tl 0.87341 0.46918 0.21147 1.00000
  Tl6 Tl 0.51910 0.18088 0.59786 1.00000
  Tl7 Tl 0.56675 0.81422 0.17078 1.00000
  Tl8 Tl 0.82237 0.92944 0.73985 1.00000
  Ag1 Ag 0.17277 0.85036 0.94291 1.00000
  Ag2 Ag 0.99818 0.93175 0.40927 1.00000
  Ag3 Ag 0.05358 0.56361 0.98275 1.00000
  Ag4 Ag 0.69324 0.43874 0.48575 1.00000
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