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NaBH4

Alexandria ALEX

Alex-ID: agm005754061 · Space group: Cmcm (#63)

Basic Information

Formula
NaBH4
Alex-ID
agm005754061
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
117.02
ų
Cell a
4.2678
Å
Cell b
4.2678
Å
Cell c
6.4390
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBH4
Na
2.00 · 16.7%
B
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.4079
eV/atom
Corrected total energy
-46.8051
eV
Raw total energy
-46.8051
eV

Electronic Structure

Indirect band gap
6.4559
eV
Direct band gap
6.4559
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_220_spg63

Decomposition

NaBH4

Computed at

2023-07-09 23:59:39.865878

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: agm005754061).

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 agm005754061
data_agm005754061
_cell_length_a     4.26784
_cell_length_b     4.26784
_cell_length_c     6.43895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.84770
_cell_volume       117.01740
_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 0.27420 0.27420 0.75000 1.00000
  Na2 Na 0.72580 0.72580 0.25000 1.00000
  B1 B 0.79266 0.79266 0.75000 1.00000
  B2 B 0.20734 0.20734 0.25000 1.00000
  H1 H 0.92598 0.24604 0.25000 1.00000
  H2 H 0.07402 0.75396 0.75000 1.00000
  H3 H 0.24604 0.92598 0.25000 1.00000
  H4 H 0.75396 0.07402 0.75000 1.00000
  H5 H 0.66724 0.66724 0.59728 1.00000
  H6 H 0.33276 0.33276 0.09728 1.00000
  H7 H 0.66724 0.66724 0.90272 1.00000
  H8 H 0.33276 0.33276 0.40272 1.00000
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