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Ba5Tl2

Alexandria ALEX

Alex-ID: agm003288570 · Space group: C2/c (#15)

Basic Information

Formula
Ba5Tl2
Alex-ID
agm003288570
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
701.25
ų
Cell a
8.4033
Å
Cell b
8.5418
Å
Cell c
10.6738
Å
α angle
94.90
°
β angle
113.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Tl2
Ba
10.00 · 71.4%
Tl
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.2444
eV/atom
Corrected total energy
-32.1144
eV
Raw total energy
-32.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
22.9279
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

A2B5_160_spg15

Decomposition

Ba4Tl Ba2Tl

Computed at

2022-01-15 18:56:35.307516

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: agm003288570).

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 agm003288570
data_agm003288570
_cell_length_a     8.40333
_cell_length_b     8.54176
_cell_length_c     10.67383
_cell_angle_alpha  94.90223
_cell_angle_beta   113.18130
_cell_angle_gamma  90.00000
_cell_volume       701.25316
_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 0.21825 0.44398 0.17705 1.00000
  Ba2 Ba 0.04120 0.05602 0.82295 1.00000
  Ba3 Ba 0.22400 0.70342 0.55447 1.00000
  Ba4 Ba 0.66953 0.79658 0.44553 1.00000
  Ba5 Ba 0.77600 0.29658 0.44553 1.00000
  Ba6 Ba 0.33047 0.20342 0.55447 1.00000
  Ba7 Ba 0.95880 0.94398 0.17705 1.00000
  Ba8 Ba 0.78175 0.55602 0.82295 1.00000
  Ba9 Ba 0.54639 0.25000 1.00000 1.00000
  Ba10 Ba 0.45361 0.75000 0.00000 1.00000
  Tl1 Tl 0.16220 0.44860 0.78014 1.00000
  Tl2 Tl 0.38206 0.05140 0.21986 1.00000
  Tl3 Tl 0.83780 0.55140 0.21986 1.00000
  Tl4 Tl 0.61794 0.94860 0.78014 1.00000
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