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NaBeNb

Alexandria ALEX

Alex-ID: agm003045276 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaBeNb
Alex-ID
agm003045276
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
115.95
ų
Cell a
11.0311
Å
Cell b
3.6304
Å
Cell c
2.9196
Å
α angle
90.00
°
β angle
97.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBeNb
Na
2.00 · 33.3%
Nb
2.00 · 33.3%
Be
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4332
eV/atom
Formation energy
0.3116
eV/atom
Corrected total energy
-28.3603
eV
Raw total energy
-28.3603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
4.3056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1320_spg6

Decomposition

Be3Nb Na Be2Nb3

Computed at

2015-04-08 05:22:25

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: agm003045276).

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 agm003045276
data_agm003045276
_cell_length_a     11.03105
_cell_length_b     3.63036
_cell_length_c     2.91962
_cell_angle_alpha  90.00000
_cell_angle_beta   97.38706
_cell_angle_gamma  90.00000
_cell_volume       115.95047
_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 0.36475 0.25000 0.67708 1.00000
  Na2 Na 0.63525 0.75000 0.32292 1.00000
  Nb1 Nb 0.86455 0.25000 0.93408 1.00000
  Nb2 Nb 0.13545 0.75000 0.06592 1.00000
  Be1 Be 0.05058 0.25000 0.52395 1.00000
  Be2 Be 0.94942 0.75000 0.47605 1.00000
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