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Be3Te4

Alexandria ALEX

Alex-ID: agm005486950 · Space group: P6/mmm (#191)

Basic Information

Formula
Be3Te4
Alex-ID
agm005486950
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
171.24
ų
Cell a
4.7275
Å
Cell b
4.7275
Å
Cell c
8.8473
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Te4
Be
3.00 · 42.9%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.7706
eV/atom
Formation energy
0.4572
eV/atom
Corrected total energy
-20.5450
eV
Raw total energy
-20.5450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
3.7940
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_108_spg191

Decomposition

BeTe Te

Computed at

2023-03-17 22:30:49.518282

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: agm005486950).

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 agm005486950
data_agm005486950
_cell_length_a     4.72754
_cell_length_b     4.72754
_cell_length_c     8.84733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       171.24327
_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 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Be3 Be 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.18824 1.00000
  Te2 Te 0.00000 0.00000 0.81176 1.00000
  Te3 Te 0.33333 0.66667 0.50000 1.00000
  Te4 Te 0.66667 0.33333 0.50000 1.00000
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