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NaBe2GeSe4

Alexandria ALEX

Alex-ID: agm004871982 · Space group: I-42m (#121)

Basic Information

Formula
NaBe2GeSe4
Alex-ID
agm004871982
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
183.58
ų
Cell a
5.5687
Å
Cell b
5.5687
Å
Cell c
7.1094
Å
α angle
113.05
°
β angle
113.05
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBe2GeSe4
Na
1.00 · 12.5%
Be
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
-0.5061
eV/atom
Corrected total energy
-31.3999
eV
Raw total energy
-31.3999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
6.0686
Total magnetisation
0.2516
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

NaGeSe2 BeSe

Computed at

2023-01-21 17:29:49.174213

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: agm004871982).

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 agm004871982
data_agm004871982
_cell_length_a     5.56874
_cell_length_b     5.56874
_cell_length_c     7.10942
_cell_angle_alpha  113.04997
_cell_angle_beta   113.04997
_cell_angle_gamma  90.01625
_cell_volume       183.57502
_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 0.00032 0.00032 0.00064 1.00000
  Be1 Be 0.74999 0.24999 0.49999 1.00000
  Be2 Be 0.24999 0.74999 0.49999 1.00000
  Ge1 Ge 0.49988 0.49988 0.99977 1.00000
  Se1 Se 0.59141 0.59141 0.69927 1.00000
  Se2 Se 0.40906 0.89176 0.30082 1.00000
  Se3 Se 0.89176 0.40906 0.30082 1.00000
  Se4 Se 0.10786 0.10786 0.69927 1.00000
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