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Be5Te3

Alexandria ALEX

Alex-ID: agm005495370 · Space group: P4/mmm (#123)

Basic Information

Formula
Be5Te3
Alex-ID
agm005495370
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
160.85
ų
Cell a
3.6417
Å
Cell b
3.6417
Å
Cell c
12.1289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5Te3
Be
5.00 · 62.5%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.7944
eV/atom
Formation energy
0.5202
eV/atom
Corrected total energy
-23.8944
eV
Raw total energy
-23.8944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0424
eV
DOS at Fermi level
2.9306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_116_spg123

Decomposition

BeTe Be

Computed at

2023-03-18 08:53:58.755064

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: agm005495370).

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 agm005495370
data_agm005495370
_cell_length_a     3.64166
_cell_length_b     3.64166
_cell_length_c     12.12889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.84975
_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 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.17608 1.00000
  Be3 Be 0.00000 0.00000 0.82392 1.00000
  Be4 Be 0.50000 0.50000 0.41350 1.00000
  Be5 Be 0.50000 0.50000 0.58650 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.21800 1.00000
  Te3 Te 0.50000 0.50000 0.78200 1.00000
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