Navigation

HEAS Data Platform · Materials Science Database

BeNbTe2

Alexandria ALEX

Alex-ID: agm002799345 · Space group: I-42d (#122)

Basic Information

Formula
BeNbTe2
Alex-ID
agm002799345
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
218.77
ų
Cell a
6.2777
Å
Cell b
6.2777
Å
Cell c
7.1079
Å
α angle
63.79
°
β angle
63.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbTe2
Be
2.00 · 25.0%
Nb
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5713
eV/atom
Formation energy
0.1564
eV/atom
Corrected total energy
-38.9076
eV
Raw total energy
-38.9076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
2.0149
Total magnetisation
5.9958
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Be3Nb Nb3Te4 BeTe

Computed at

2015-03-26 12:50:16

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: agm002799345).

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 agm002799345
data_agm002799345
_cell_length_a     6.27769
_cell_length_b     6.27769
_cell_length_c     7.10787
_cell_angle_alpha  63.79393
_cell_angle_beta   63.79393
_cell_angle_gamma  90.00000
_cell_volume       218.77415
_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 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.57621 0.12500 0.25000 1.00000
  Te2 Te 0.17379 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.42379 0.75000 1.00000
  Te4 Te 0.87500 0.82621 0.75000 1.00000
Get direct link