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Mg12Tl5Ag2

Alexandria ALEX

Alex-ID: agm003370396 · Space group: C2/m (#12)

Basic Information

Formula
Mg12Tl5Ag2
Alex-ID
agm003370396
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.85
ų
Cell a
8.6764
Å
Cell b
8.1469
Å
Cell c
7.4380
Å
α angle
88.64
°
β angle
90.00
°
γ angle
122.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg12Tl5Ag2
Mg
12.00 · 63.2%
Tl
5.00 · 26.3%
Ag
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.0212
eV/atom
Corrected total energy
-37.0720
eV
Raw total energy
-37.0720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Mg2Ag Mg2Tl Tl

Computed at

2022-02-07 02:59:33.110283

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: agm003370396).

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 agm003370396
data_agm003370396
_cell_length_a     8.67639
_cell_length_b     8.14691
_cell_length_c     7.43798
_cell_angle_alpha  88.64245
_cell_angle_beta   90.00000
_cell_angle_gamma  122.17427
_cell_volume       444.84549
_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 0.90943 0.81887 0.11418 1.00000
  Mg2 Mg 0.03834 0.70097 0.77067 1.00000
  Mg3 Mg 0.66263 0.70097 0.77067 1.00000
  Mg4 Mg 0.17786 0.76873 0.35093 1.00000
  Mg5 Mg 0.59087 0.76873 0.35093 1.00000
  Mg6 Mg 0.44588 0.89176 0.69500 1.00000
  Mg7 Mg 0.55412 0.10824 0.30500 1.00000
  Mg8 Mg 0.82214 0.23127 0.64907 1.00000
  Mg9 Mg 0.40913 0.23127 0.64907 1.00000
  Mg10 Mg 0.96166 0.29903 0.22933 1.00000
  Mg11 Mg 0.33737 0.29903 0.22933 1.00000
  Mg12 Mg 0.09057 0.18113 0.88582 1.00000
  Tl1 Tl 0.23994 0.47988 0.56561 1.00000
  Tl2 Tl 0.31116 0.62233 0.02767 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68884 0.37767 0.97233 1.00000
  Tl5 Tl 0.76006 0.52012 0.43439 1.00000
  Ag1 Ag 0.70952 0.00000 0.00000 1.00000
  Ag2 Ag 0.29048 1.00000 1.00000 1.00000
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