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Ba2Tl2Se3

Alexandria ALEX

Alex-ID: agm003308532 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Tl2Se3
Alex-ID
agm003308532
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.83
ų
Cell a
4.7576
Å
Cell b
6.5883
Å
Cell c
9.9496
Å
α angle
123.60
°
β angle
103.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl2Se3
Ba
2.00 · 28.6%
Tl
2.00 · 28.6%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-1.2582
eV/atom
Corrected total energy
-27.8575
eV
Raw total energy
-27.8575
eV

Electronic Structure

Indirect band gap
1.3315
eV
Direct band gap
1.3784
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_205_spg12

Decomposition

Ba(TlSe)2 BaSe

Computed at

2022-02-03 23:14:05.184615

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: agm003308532).

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 agm003308532
data_agm003308532
_cell_length_a     4.75761
_cell_length_b     6.58831
_cell_length_c     9.94963
_cell_angle_alpha  123.59978
_cell_angle_beta   103.83252
_cell_angle_gamma  90.00000
_cell_volume       248.82972
_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 0.64644 0.61100 0.29289 1.00000
  Ba2 Ba 0.35356 0.38900 0.70711 1.00000
  Tl1 Tl 0.90390 0.93890 0.80781 1.00000
  Tl2 Tl 0.09610 0.06110 0.19219 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.28886 0.81190 0.57773 1.00000
  Se3 Se 0.71114 0.18810 0.42227 1.00000
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