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Na2BeTc2

Alexandria ALEX

Alex-ID: agm002912554 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2BeTc2
Alex-ID
agm002912554
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.67
ų
Cell a
3.3420
Å
Cell b
3.3420
Å
Cell c
7.8549
Å
α angle
77.72
°
β angle
77.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BeTc2
Na
2.00 · 40.0%
Tc
2.00 · 40.0%
Be
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2038
eV/atom
Formation energy
1.0427
eV/atom
Corrected total energy
-21.8826
eV
Raw total energy
-21.8826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
5.0721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Na BeTc2

Computed at

2016-12-01 21:10:26

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: agm002912554).

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 agm002912554
data_agm002912554
_cell_length_a     3.34199
_cell_length_b     3.34199
_cell_length_c     7.85491
_cell_angle_alpha  77.71747
_cell_angle_beta   77.71747
_cell_angle_gamma  90.00000
_cell_volume       83.66635
_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 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.42705 0.42705 0.14589 1.00000
  Tc2 Tc 0.57295 0.57295 0.85411 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
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