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Ba6Tl2Ag

Alexandria ALEX

Alex-ID: agm003489409 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba6Tl2Ag
Alex-ID
agm003489409
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
899.87
ų
Cell a
8.1379
Å
Cell b
9.1850
Å
Cell c
12.0409
Å
α angle
90.00
°
β angle
88.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Tl2Ag
Ba
12.00 · 66.7%
Tl
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.2112
eV/atom
Corrected total energy
-42.0424
eV
Raw total energy
-42.0424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
23.2573
Total magnetisation
1.9402
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Ba5TlAg2 Ba4Tl Ba2Tl

Computed at

2022-02-23 09:29:33.030341

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: agm003489409).

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 agm003489409
data_agm003489409
_cell_length_a     8.13786
_cell_length_b     9.18499
_cell_length_c     12.04089
_cell_angle_alpha  90.00000
_cell_angle_beta   88.98123
_cell_angle_gamma  90.00000
_cell_volume       899.86743
_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 0.86519 0.96315 0.24267 1.00000
  Ba2 Ba 0.82477 0.67698 0.56594 1.00000
  Ba3 Ba 0.83830 0.68099 0.93022 1.00000
  Ba4 Ba 0.66170 0.18099 0.56978 1.00000
  Ba5 Ba 0.67523 0.17698 0.93406 1.00000
  Ba6 Ba 0.63481 0.46315 0.25733 1.00000
  Ba7 Ba 0.13481 0.03685 0.75733 1.00000
  Ba8 Ba 0.17523 0.32302 0.43406 1.00000
  Ba9 Ba 0.16170 0.31901 0.06978 1.00000
  Ba10 Ba 0.33830 0.81901 0.43022 1.00000
  Ba11 Ba 0.32477 0.82302 0.06594 1.00000
  Ba12 Ba 0.36519 0.53685 0.74267 1.00000
  Tl1 Tl 0.95524 0.38940 0.74679 1.00000
  Tl2 Tl 0.54476 0.88940 0.75321 1.00000
  Tl3 Tl 0.45524 0.11060 0.24679 1.00000
  Tl4 Tl 0.04476 0.61060 0.25321 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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