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NaBH4

Alexandria ALEX

Alex-ID: agm005259076 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
NaBH4
Alex-ID
agm005259076
Elements
3
Sites
24
Space group
P-43m (#215)
Crystal system
cubic
Volume
217.53
ų
Cell a
6.0141
Å
Cell b
6.0141
Å
Cell c
6.0141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBH4
Na
4.00 · 16.7%
B
4.00 · 16.7%
H
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.4193
eV/atom
Corrected total energy
-93.8839
eV
Raw total energy
-93.8838
eV

Electronic Structure

Indirect band gap
6.5982
eV
Direct band gap
6.6010
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4488_spg215

Decomposition

NaBH4

Computed at

2024-10-05 00:02:26

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: agm005259076).

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 agm005259076
data_agm005259076
_cell_length_a     6.01412
_cell_length_b     6.01412
_cell_length_c     6.01412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.52828
_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
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.50000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.50000 0.00000 0.00000 1.00000
  B4 B 0.00000 0.00000 0.50000 1.00000
  H1 H 0.38213 0.38213 0.61787 1.00000
  H2 H 0.38213 0.61787 0.38213 1.00000
  H3 H 0.61787 0.38213 0.38213 1.00000
  H4 H 0.61787 0.61787 0.61787 1.00000
  H5 H 0.61708 0.11760 0.88240 1.00000
  H6 H 0.11760 0.11760 0.38292 1.00000
  H7 H 0.11760 0.61708 0.88240 1.00000
  H8 H 0.61708 0.88240 0.11760 1.00000
  H9 H 0.11760 0.88240 0.61708 1.00000
  H10 H 0.11760 0.38292 0.11760 1.00000
  H11 H 0.38292 0.11760 0.11760 1.00000
  H12 H 0.88240 0.11760 0.61708 1.00000
  H13 H 0.88240 0.61708 0.11760 1.00000
  H14 H 0.38292 0.88240 0.88240 1.00000
  H15 H 0.88240 0.88240 0.38292 1.00000
  H16 H 0.88240 0.38292 0.88240 1.00000
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