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Na2BH7

Alexandria ALEX

Alex-ID: agm006197823 · Space group: P1 (#1)

Basic Information

Formula
Na2BH7
Alex-ID
agm006197823
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.07
ų
Cell a
4.4388
Å
Cell b
4.0829
Å
Cell c
6.6474
Å
α angle
90.63
°
β angle
78.66
°
γ angle
116.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BH7
H
7.00 · 70.0%
B
1.00 · 10.0%
Na
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-34.8376
eV
Raw total energy
-34.8376
eV

Electronic Structure

Indirect band gap
4.1472
eV
Direct band gap
4.2320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_617_spg12

Decomposition

NaBH4 NaBH12 NaH

Computed at

2023-10-20 06:59:13

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: agm006197823).

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 agm006197823
data_agm006197823
_cell_length_a     4.43876
_cell_length_b     4.08288
_cell_length_c     6.64742
_cell_angle_alpha  90.62974
_cell_angle_beta   78.65547
_cell_angle_gamma  116.73627
_cell_volume       105.07472
_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
  H1 H 0.91919 0.39907 0.11343 1.00000
  H2 H 0.99538 0.16252 0.85378 1.00000
  H3 H 0.32025 0.68614 0.87919 1.00000
  H4 H 0.10080 0.99904 0.33859 1.00000
  H5 H 0.62678 0.75924 0.46161 1.00000
  H6 H 0.29531 0.09882 0.28780 1.00000
  H7 H 0.84633 0.55601 0.84805 1.00000
  B1 B 0.01935 0.44879 0.92411 1.00000
  Na1 Na 0.51509 0.20565 0.62076 1.00000
  Na2 Na 0.59392 0.74209 0.14084 1.00000
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