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NaB

Alexandria ALEX

Alex-ID: agm004467775 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
NaB
Alex-ID
agm004467775
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
477.26
ų
Cell a
7.8898
Å
Cell b
12.3480
Å
Cell c
4.8988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaB
Na
16.00 · 50.0%
B
16.00 · 50.0%

Energy & Stability

Energy above hull
0.9549
eV/atom
Formation energy
0.9189
eV/atom
Corrected total energy
-98.5398
eV
Raw total energy
-98.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
13.6770
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

Na3B20 Na

Computed at

2022-05-29 13:00:35.035885

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: agm004467775).

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 agm004467775
data_agm004467775
_cell_length_a     7.88978
_cell_length_b     12.34796
_cell_length_c     4.89883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.25635
_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 0.33311 0.00000 0.00000 1.00000
  Na2 Na 0.66689 0.00000 0.00000 1.00000
  Na3 Na 0.91689 0.75000 0.25000 1.00000
  Na4 Na 0.58311 0.75000 0.25000 1.00000
  Na5 Na 0.33311 0.50000 0.50000 1.00000
  Na6 Na 0.66689 0.50000 0.50000 1.00000
  Na7 Na 0.91689 0.25000 0.75000 1.00000
  Na8 Na 0.58311 0.25000 0.75000 1.00000
  Na9 Na 0.83311 0.00000 0.50000 1.00000
  Na10 Na 0.16689 0.00000 0.50000 1.00000
  Na11 Na 0.41689 0.75000 0.75000 1.00000
  Na12 Na 0.08311 0.75000 0.75000 1.00000
  Na13 Na 0.83311 0.50000 0.00000 1.00000
  Na14 Na 0.16689 0.50000 0.00000 1.00000
  Na15 Na 0.41689 0.25000 0.25000 1.00000
  Na16 Na 0.08311 0.25000 0.25000 1.00000
  B1 B 0.00000 0.93581 0.00000 1.00000
  B2 B 0.00000 0.06419 0.00000 1.00000
  B3 B 0.25000 0.81419 0.25000 1.00000
  B4 B 0.25000 0.68581 0.25000 1.00000
  B5 B 0.00000 0.43581 0.50000 1.00000
  B6 B 0.00000 0.56419 0.50000 1.00000
  B7 B 0.25000 0.31419 0.75000 1.00000
  B8 B 0.25000 0.18581 0.75000 1.00000
  B9 B 0.50000 0.93581 0.50000 1.00000
  B10 B 0.50000 0.06419 0.50000 1.00000
  B11 B 0.75000 0.81419 0.75000 1.00000
  B12 B 0.75000 0.68581 0.75000 1.00000
  B13 B 0.50000 0.43581 0.00000 1.00000
  B14 B 0.50000 0.56419 0.00000 1.00000
  B15 B 0.75000 0.31419 0.25000 1.00000
  B16 B 0.75000 0.18581 0.25000 1.00000
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