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Ba(Mg2Tl3)2

Alexandria ALEX

Alex-ID: agm003663420 · Space group: P-6m2 (#187)

Basic Information

Formula
Ba(Mg2Tl3)2
Alex-ID
agm003663420
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
320.29
ų
Cell a
4.8283
Å
Cell b
8.7520
Å
Cell c
8.7520
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Mg2Tl3)2
Ba
1.00 · 9.1%
Mg
4.00 · 36.4%
Tl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.1026
eV/atom
Corrected total energy
-23.6277
eV
Raw total energy
-23.6277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Ba(MgTl)6 BaMgTl4 Tl

Computed at

2022-04-08 11:43:53.148330

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: agm003663420).

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 agm003663420
data_agm003663420
_cell_length_a     4.82831
_cell_length_b     8.75199
_cell_length_c     8.75199
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.28727
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.78858 0.57717 1.00000
  Mg2 Mg 0.50000 0.42283 0.21142 1.00000
  Mg3 Mg 0.50000 0.78858 0.21142 1.00000
  Mg4 Mg 0.00000 0.33333 0.66667 1.00000
  Tl1 Tl 0.00000 0.53258 0.06517 1.00000
  Tl2 Tl 0.50000 0.60632 0.80316 1.00000
  Tl3 Tl 0.00000 0.53258 0.46742 1.00000
  Tl4 Tl 0.00000 0.93483 0.46742 1.00000
  Tl5 Tl 0.50000 0.19684 0.80316 1.00000
  Tl6 Tl 0.50000 0.19684 0.39369 1.00000
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