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NaBe(BO2)2

Alexandria ALEX

Alex-ID: agm004773571 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
NaBe(BO2)2
Alex-ID
agm004773571
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
89.96
ų
Cell a
4.4495
Å
Cell b
5.0215
Å
Cell c
5.0215
Å
α angle
75.47
°
β angle
63.70
°
γ angle
63.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBe(BO2)2
Na
1.00 · 12.5%
Be
1.00 · 12.5%
B
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5494
eV/atom
Formation energy
-2.1621
eV/atom
Corrected total energy
-55.5299
eV
Raw total energy
-52.7207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.1088
eV
DOS at Fermi level
0.8886
Total magnetisation
0.9450
μB

Additional Information

Prototype ID

ABC2D4_384_spg23

Decomposition

Na2BeB2O5 Na3B7O12 B6O BeO

Computed at

2022-07-17 22:56:01.931398

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: agm004773571).

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 agm004773571
data_agm004773571
_cell_length_a     4.44946
_cell_length_b     5.02152
_cell_length_c     5.02152
_cell_angle_alpha  75.46692
_cell_angle_beta   63.70205
_cell_angle_gamma  63.70205
_cell_volume       89.96486
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  B1 B 0.50000 0.73731 0.26269 1.00000
  B2 B 0.50000 0.26269 0.73731 1.00000
  O1 O 0.65503 0.41255 0.77366 1.00000
  O2 O 0.34497 0.22634 0.58745 1.00000
  O3 O 0.84124 0.58745 0.22634 1.00000
  O4 O 0.15876 0.77366 0.41255 1.00000
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