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Ba5Tl2

Alexandria ALEX

Alex-ID: agm010055588 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Tl2
Alex-ID
agm010055588
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.43
ų
Cell a
8.4091
Å
Cell b
8.4091
Å
Cell c
10.9846
Å
α angle
65.17
°
β angle
65.17
°
γ angle
30.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Tl2
Ba
5.00 · 71.4%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.2320
eV/atom
Corrected total energy
-15.9705
eV
Raw total energy
-15.9705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
9.2928
Total magnetisation
0.1129
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

Ba4Tl Ba2Tl

Computed at

2024-03-23 10:37:20.828689

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: agm010055588).

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 agm010055588
data_agm010055588
_cell_length_a     8.40908
_cell_length_b     8.40908
_cell_length_c     10.98461
_cell_angle_alpha  65.17359
_cell_angle_beta   65.17359
_cell_angle_gamma  30.64476
_cell_volume       356.43319
_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 0.83914 0.83914 0.31953 1.00000
  Ba2 Ba 0.16086 0.16086 0.68047 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 0.61944 0.61944 0.06298 1.00000
  Ba5 Ba 0.38056 0.38056 0.93702 1.00000
  Tl1 Tl 0.82028 0.82028 0.72204 1.00000
  Tl2 Tl 0.17972 0.17972 0.27796 1.00000
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