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BeAlTe

Alexandria ALEX

Alex-ID: agm002035367 · Space group: P1 (#1)

Basic Information

Formula
BeAlTe
Alex-ID
agm002035367
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.15
ų
Cell a
4.1190
Å
Cell b
4.1574
Å
Cell c
9.7929
Å
α angle
82.52
°
β angle
89.73
°
γ angle
60.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAlTe
Be
2.00 · 33.3%
Te
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
-0.0355
eV/atom
Corrected total energy
-21.4399
eV
Raw total energy
-21.4399
eV

Electronic Structure

Indirect band gap
0.2903
eV
Direct band gap
0.6091
eV
DOS at Fermi level
0.1258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3634_spg1

Decomposition

AlTe Be

Computed at

2021-09-28 17:25:39

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: agm002035367).

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 agm002035367
data_agm002035367
_cell_length_a     4.11900
_cell_length_b     4.15738
_cell_length_c     9.79290
_cell_angle_alpha  82.51633
_cell_angle_beta   89.73003
_cell_angle_gamma  60.34928
_cell_volume       144.14837
_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 0.70741 0.15622 0.27948 1.00000
  Be2 Be 0.05319 0.46784 0.28175 1.00000
  Te1 Te 0.85391 0.72683 0.50304 1.00000
  Te2 Te 0.40630 0.62357 0.91929 1.00000
  Al1 Al 0.76616 0.90266 0.05443 1.00000
  Al2 Al 0.37018 0.79819 0.30761 1.00000
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