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Ba3Tl4

Alexandria ALEX

Alex-ID: agm005487712 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3Tl4
Alex-ID
agm005487712
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
280.03
ų
Cell a
16.5053
Å
Cell b
16.5053
Å
Cell c
16.5053
Å
α angle
165.55
°
β angle
165.55
°
γ angle
20.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tl4
Ba
3.00 · 42.9%
Tl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
-0.2336
eV/atom
Corrected total energy
-16.8687
eV
Raw total energy
-16.8687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
7.1814
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

BaTl2 BaTl

Computed at

2023-03-19 10:11:26.051073

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: agm005487712).

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 agm005487712
data_agm005487712
_cell_length_a     16.50529
_cell_length_b     16.50529
_cell_length_c     16.50529
_cell_angle_alpha  165.54792
_cell_angle_beta   165.54792
_cell_angle_gamma  20.49326
_cell_volume       280.02621
_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 0.00000 0.00000 1.00000
  Ba2 Ba 0.69203 0.69203 0.00000 1.00000
  Ba3 Ba 0.30797 0.30797 0.00000 1.00000
  Tl1 Tl 0.87647 0.87647 0.00000 1.00000
  Tl2 Tl 0.12353 0.12353 0.00000 1.00000
  Tl3 Tl 0.57189 0.57189 0.00000 1.00000
  Tl4 Tl 0.42811 0.42811 0.00000 1.00000
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