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Ba2(MgTl2)3

Alexandria ALEX

Alex-ID: agm005609224 · Space group: Cmmm (#65)

Basic Information

Formula
Ba2(MgTl2)3
Alex-ID
agm005609224
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
362.80
ų
Cell a
4.4749
Å
Cell b
9.0576
Å
Cell c
9.0576
Å
α angle
98.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(MgTl2)3
Ba
2.00 · 18.2%
Mg
3.00 · 27.3%
Tl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.1391
eV/atom
Corrected total energy
-24.3566
eV
Raw total energy
-24.3566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.8363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_219_spg65

Decomposition

Ba(MgTl)2 BaMgTl4

Computed at

2023-06-12 16:02:52.671574

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: agm005609224).

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 agm005609224
data_agm005609224
_cell_length_a     4.47494
_cell_length_b     9.05761
_cell_length_c     9.05761
_cell_angle_alpha  98.80301
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.80097
_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 0.30277 0.69723 1.00000
  Ba2 Ba 0.00000 0.69723 0.30277 1.00000
  Mg1 Mg 0.00000 0.19781 0.19781 1.00000
  Mg2 Mg 0.00000 0.80219 0.80219 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.37405 0.37405 1.00000
  Tl2 Tl 0.50000 0.62595 0.62595 1.00000
  Tl3 Tl 0.50000 0.02459 0.33763 1.00000
  Tl4 Tl 0.50000 0.97541 0.66237 1.00000
  Tl5 Tl 0.50000 0.33763 0.02459 1.00000
  Tl6 Tl 0.50000 0.66237 0.97541 1.00000
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