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Be3TlAs2

Alexandria ALEX

Alex-ID: agm005700529 · Space group: C2/m (#12)

Basic Information

Formula
Be3TlAs2
Alex-ID
agm005700529
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.64
ų
Cell a
3.5248
Å
Cell b
7.3915
Å
Cell c
9.6957
Å
α angle
114.48
°
β angle
100.79
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3TlAs2
Be
6.00 · 50.0%
Tl
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.0094
eV/atom
Corrected total energy
-45.8011
eV
Raw total energy
-45.8011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2356
eV
DOS at Fermi level
2.7477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_183_spg12

Decomposition

Tl Be3As2

Computed at

2023-08-26 18:42:13.756043

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: agm005700529).

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 agm005700529
data_agm005700529
_cell_length_a     3.52477
_cell_length_b     7.39153
_cell_length_c     9.69571
_cell_angle_alpha  114.48333
_cell_angle_beta   100.79475
_cell_angle_gamma  103.54308
_cell_volume       211.64434
_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 0.03511 0.46349 0.60371 1.00000
  Be2 Be 0.77631 0.09630 0.45385 1.00000
  Be3 Be 0.62713 0.67787 0.57666 1.00000
  Be4 Be 0.37287 0.32213 0.42334 1.00000
  Be5 Be 0.22369 0.90370 0.54615 1.00000
  Be6 Be 0.96489 0.53651 0.39629 1.00000
  Tl1 Tl 0.88473 0.74584 0.02086 1.00000
  Tl2 Tl 0.11527 0.25416 0.97914 1.00000
  As1 As 0.71251 0.18109 0.24650 1.00000
  As2 As 0.28749 0.81891 0.75350 1.00000
  As3 As 0.45727 0.26341 0.64686 1.00000
  As4 As 0.54273 0.73659 0.35314 1.00000
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