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Ba12Mg2Tl5

Alexandria ALEX

Alex-ID: agm003371319 · Space group: C2/m (#12)

Basic Information

Formula
Ba12Mg2Tl5
Alex-ID
agm003371319
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
939.71
ų
Cell a
9.0056
Å
Cell b
10.0794
Å
Cell c
11.6226
Å
α angle
94.81
°
β angle
90.00
°
γ angle
116.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12Mg2Tl5
Ba
12.00 · 63.2%
Mg
2.00 · 10.5%
Tl
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-0.1388
eV/atom
Corrected total energy
-40.7302
eV
Raw total energy
-40.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
25.9351
Total magnetisation
0.2838
μB

Additional Information

Prototype ID

A2B5C12_49_spg12

Decomposition

Ba4MgTl Ba2Tl BaMg2

Computed at

2022-02-07 03:50:21.541896

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: agm003371319).

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 agm003371319
data_agm003371319
_cell_length_a     9.00558
_cell_length_b     10.07942
_cell_length_c     11.62256
_cell_angle_alpha  94.81009
_cell_angle_beta   90.00000
_cell_angle_gamma  116.53414
_cell_volume       939.71223
_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
  Ba1 Ba 0.93175 0.86351 0.17999 1.00000
  Ba2 Ba 0.04904 0.61813 0.86223 1.00000
  Ba3 Ba 0.56909 0.61813 0.86223 1.00000
  Ba4 Ba 0.12077 0.71293 0.44454 1.00000
  Ba5 Ba 0.59216 0.71293 0.44454 1.00000
  Ba6 Ba 0.47795 0.95589 0.71724 1.00000
  Ba7 Ba 0.52205 0.04411 0.28276 1.00000
  Ba8 Ba 0.87923 0.28707 0.55546 1.00000
  Ba9 Ba 0.40784 0.28707 0.55546 1.00000
  Ba10 Ba 0.95096 0.38187 0.13777 1.00000
  Ba11 Ba 0.43091 0.38187 0.13777 1.00000
  Ba12 Ba 0.06825 0.13649 0.82001 1.00000
  Mg1 Mg 0.67423 0.00000 0.00000 1.00000
  Mg2 Mg 0.32577 1.00000 1.00000 1.00000
  Tl1 Tl 0.27578 0.55156 0.64402 1.00000
  Tl2 Tl 0.35329 0.70659 0.10274 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.64671 0.29341 0.89726 1.00000
  Tl5 Tl 0.72422 0.44844 0.35598 1.00000
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