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Be2Tl3Se4

Alexandria ALEX

Alex-ID: agm005687420 · Space group: C2/m (#12)

Basic Information

Formula
Be2Tl3Se4
Alex-ID
agm005687420
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.77
ų
Cell a
3.6024
Å
Cell b
9.9689
Å
Cell c
10.8319
Å
α angle
131.77
°
β angle
99.63
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Tl3Se4
Be
2.00 · 22.2%
Tl
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-0.3873
eV/atom
Corrected total energy
-31.9994
eV
Raw total energy
-31.9994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_731_spg12

Decomposition

Tl2Se5 Tl2Se BeSe

Computed at

2023-06-30 19:49:38.874674

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: agm005687420).

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 agm005687420
data_agm005687420
_cell_length_a     3.60236
_cell_length_b     9.96887
_cell_length_c     10.83192
_cell_angle_alpha  131.76876
_cell_angle_beta   99.63058
_cell_angle_gamma  89.95983
_cell_volume       282.77324
_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
  Be1 Be 0.63208 0.98426 0.26723 1.00000
  Be2 Be 0.36792 0.01574 0.73277 1.00000
  Tl1 Tl 0.12531 0.67668 0.25130 1.00000
  Tl2 Tl 0.87469 0.32332 0.74870 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50672 0.72424 0.01477 1.00000
  Se2 Se 0.19772 0.13453 0.39810 1.00000
  Se3 Se 0.49328 0.27576 0.98523 1.00000
  Se4 Se 0.80228 0.86547 0.60190 1.00000
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