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Ba6TlGe2

Alexandria ALEX

Alex-ID: agm005694425 · Space group: Immm (#71)

Basic Information

Formula
Ba6TlGe2
Alex-ID
agm005694425
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
792.43
ų
Cell a
10.1050
Å
Cell b
10.1050
Å
Cell c
10.1050
Å
α angle
107.41
°
β angle
108.42
°
γ angle
112.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6TlGe2
Ba
12.00 · 66.7%
Tl
2.00 · 11.1%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.3816
eV/atom
Corrected total energy
-53.1441
eV
Raw total energy
-53.1441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
20.1637
Total magnetisation
2.7199
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ba2Tl Ba2Ge

Computed at

2023-07-07 06:56:02.804423

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: agm005694425).

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 agm005694425
data_agm005694425
_cell_length_a     10.10504
_cell_length_b     10.10504
_cell_length_c     10.10504
_cell_angle_alpha  107.41066
_cell_angle_beta   108.41986
_cell_angle_gamma  112.63155
_cell_volume       792.43246
_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 0.54731 0.71965 0.82766 1.00000
  Ba2 Ba 0.45269 0.28035 0.17234 1.00000
  Ba3 Ba 0.10801 0.28035 0.82766 1.00000
  Ba4 Ba 0.89199 0.71965 0.17234 1.00000
  Ba5 Ba 0.81092 0.75699 0.56792 1.00000
  Ba6 Ba 0.18908 0.24301 0.43208 1.00000
  Ba7 Ba 0.18908 0.75699 0.94607 1.00000
  Ba8 Ba 0.81092 0.24301 0.05393 1.00000
  Ba9 Ba 0.67431 0.33703 0.66271 1.00000
  Ba10 Ba 0.32569 0.66297 0.33729 1.00000
  Ba11 Ba 0.32569 0.98840 0.66271 1.00000
  Ba12 Ba 0.67431 0.01160 0.33729 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.39068 0.89068 1.00000
  Ge2 Ge 0.50000 0.60932 0.10932 1.00000
  Ge3 Ge 0.67785 0.00000 0.67785 1.00000
  Ge4 Ge 0.32215 1.00000 0.32215 1.00000
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