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Na2BeGe

Alexandria ALEX

Alex-ID: agm002801313 · Space group: I-42d (#122)

Basic Information

Formula
Na2BeGe
Alex-ID
agm002801313
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
248.93
ų
Cell a
10.9919
Å
Cell b
10.9919
Å
Cell c
8.0409
Å
α angle
46.88
°
β angle
46.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BeGe
Na
4.00 · 50.0%
Ge
2.00 · 25.0%
Be
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2854
eV/atom
Formation energy
0.2038
eV/atom
Corrected total energy
-20.3328
eV
Raw total energy
-20.3328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4680
eV
DOS at Fermi level
0.0192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Na Be NaGe

Computed at

2017-01-01 21:46:51

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: agm002801313).

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 agm002801313
data_agm002801313
_cell_length_a     10.99185
_cell_length_b     10.99185
_cell_length_c     8.04086
_cell_angle_alpha  46.88228
_cell_angle_beta   46.88228
_cell_angle_gamma  90.00000
_cell_volume       248.93365
_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 0.38680 0.12500 0.25000 1.00000
  Na2 Na 0.36320 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.61320 0.75000 1.00000
  Na4 Na 0.87500 0.63680 0.75000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 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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