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Na2BeTe

Alexandria ALEX

Alex-ID: agm002798705 · Space group: I-42d (#122)

Basic Information

Formula
Na2BeTe
Alex-ID
agm002798705
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
188.23
ų
Cell a
4.1513
Å
Cell b
4.1513
Å
Cell c
11.3098
Å
α angle
79.42
°
β angle
79.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BeTe
Na
4.00 · 50.0%
Te
2.00 · 25.0%
Be
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9653
eV/atom
Formation energy
0.2667
eV/atom
Corrected total energy
-16.8784
eV
Raw total energy
-16.8784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
3.9941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Na2Te Be

Computed at

2017-01-01 10:45:27

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: agm002798705).

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 agm002798705
data_agm002798705
_cell_length_a     4.15132
_cell_length_b     4.15132
_cell_length_c     11.30976
_cell_angle_alpha  79.42467
_cell_angle_beta   79.42467
_cell_angle_gamma  90.00000
_cell_volume       188.22678
_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
  Na1 Na 0.62103 0.12500 0.25000 1.00000
  Na2 Na 0.12897 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.37897 0.75000 1.00000
  Na4 Na 0.87500 0.87103 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
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