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Be2Tl3Cl8

Alexandria ALEX

Alex-ID: agm005646777 · Space group: R-3m (#166)

Basic Information

Formula
Be2Tl3Cl8
Alex-ID
agm005646777
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
345.61
ų
Cell a
6.8812
Å
Cell b
6.8812
Å
Cell c
9.3174
Å
α angle
68.33
°
β angle
68.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Tl3Cl8
Be
2.00 · 15.4%
Tl
3.00 · 23.1%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-1.4680
eV/atom
Corrected total energy
-43.6667
eV
Raw total energy
-43.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_159_spg166

Decomposition

TlCl2 Be(TlCl2)2 BeCl2

Computed at

2023-06-15 14:01:04.972742

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: agm005646777).

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 agm005646777
data_agm005646777
_cell_length_a     6.88121
_cell_length_b     6.88121
_cell_length_c     9.31738
_cell_angle_alpha  68.32941
_cell_angle_beta   68.32941
_cell_angle_gamma  60.00004
_cell_volume       345.60551
_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 0.39540 0.39540 0.81381 1.00000
  Be2 Be 0.60460 0.60460 0.18619 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.20392 0.20392 0.38824 1.00000
  Tl3 Tl 0.79608 0.79608 0.61176 1.00000
  Cl1 Cl 0.31779 0.31779 0.04663 1.00000
  Cl2 Cl 0.68221 0.68221 0.95337 1.00000
  Cl3 Cl 0.26253 0.74584 0.72910 1.00000
  Cl4 Cl 0.74584 0.26253 0.72910 1.00000
  Cl5 Cl 0.26253 0.26253 0.72910 1.00000
  Cl6 Cl 0.25416 0.73747 0.27090 1.00000
  Cl7 Cl 0.73747 0.25416 0.27090 1.00000
  Cl8 Cl 0.73747 0.73747 0.27090 1.00000
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