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Ba2Tl3

Alexandria ALEX

Alex-ID: agm005507937 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba2Tl3
Alex-ID
agm005507937
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
375.55
ų
Cell a
10.7483
Å
Cell b
9.6141
Å
Cell c
6.9221
Å
α angle
79.25
°
β angle
61.50
°
γ angle
39.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl3
Ba
4.00 · 40.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.3695
eV/atom
Corrected total energy
-25.5838
eV
Raw total energy
-25.5838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
8.2185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

BaTl2 BaTl

Computed at

2023-03-19 16:46:33.851571

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: agm005507937).

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 agm005507937
data_agm005507937
_cell_length_a     10.74832
_cell_length_b     9.61409
_cell_length_c     6.92209
_cell_angle_alpha  79.25286
_cell_angle_beta   61.49610
_cell_angle_gamma  39.25104
_cell_volume       375.54515
_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 0.84234 0.26402 0.51685 1.00000
  Ba2 Ba 0.37679 0.51685 0.26402 1.00000
  Ba3 Ba 0.98598 0.40766 0.87321 1.00000
  Ba4 Ba 0.73315 0.87321 0.40766 1.00000
  Tl1 Tl 0.42405 0.81058 0.44265 1.00000
  Tl2 Tl 0.32272 0.44265 0.81058 1.00000
  Tl3 Tl 0.43942 0.82595 0.92728 1.00000
  Tl4 Tl 0.80735 0.92728 0.82595 1.00000
  Tl5 Tl 0.03409 0.96591 0.96591 1.00000
  Tl6 Tl 0.28409 0.21591 0.21591 1.00000
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