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Be4TlAs3

Alexandria ALEX

Alex-ID: agm094567178 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Be4TlAs3
Alex-ID
agm094567178
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
141.23
ų
Cell a
3.7610
Å
Cell b
3.7610
Å
Cell c
9.9841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4TlAs3
Be
4.00 · 50.0%
Tl
1.00 · 12.5%
As
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.0757
eV/atom
Corrected total energy
-31.8256
eV
Raw total energy
-31.8256
eV

Electronic Structure

Indirect band gap
0.3253
eV
Direct band gap
0.8569
eV
DOS at Fermi level
0.1735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_211_spg123

Decomposition

TlAs Tl Be3As2

Computed at

2025-06-30 15:26:50

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: agm094567178).

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 agm094567178
data_agm094567178
_cell_length_a     3.76102
_cell_length_b     3.76102
_cell_length_c     9.98413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.22811
_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 0.00000 0.50000 0.14796 1.00000
  Be2 Be 0.00000 0.50000 0.85204 1.00000
  Be3 Be 0.50000 0.00000 0.14796 1.00000
  Be4 Be 0.50000 0.00000 0.85204 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.27410 1.00000
  As2 As 0.50000 0.50000 0.72590 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
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