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Na2B2H5

Alexandria ALEX

Alex-ID: agm006281561 · Space group: P-1 (#2)

Basic Information

Formula
Na2B2H5
Alex-ID
agm006281561
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
101.34
ų
Cell a
2.3770
Å
Cell b
4.8292
Å
Cell c
9.1691
Å
α angle
76.44
°
β angle
82.31
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2B2H5
Na
2.00 · 22.2%
B
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7339
eV/atom
Formation energy
0.3557
eV/atom
Corrected total energy
-28.9901
eV
Raw total energy
-28.9901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
1.9965
Total magnetisation
0.2372
μB

Additional Information

Prototype ID

A2B2C5_492_spg2

Decomposition

NaBH4 Na(BH)6 Na

Computed at

2024-01-29 01:09:39.896867

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: agm006281561).

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 agm006281561
data_agm006281561
_cell_length_a     2.37695
_cell_length_b     4.82916
_cell_length_c     9.16906
_cell_angle_alpha  76.43873
_cell_angle_beta   82.30972
_cell_angle_gamma  89.92632
_cell_volume       101.34463
_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 0.39437 0.89280 0.20540 1.00000
  Na2 Na 0.60563 0.10720 0.79460 1.00000
  B1 B 0.84997 0.35046 0.29405 1.00000
  B2 B 0.15003 0.64954 0.70595 1.00000
  H1 H 0.08110 0.53652 0.84060 1.00000
  H2 H 0.91890 0.46348 0.15940 1.00000
  H3 H 0.79866 0.47596 0.39416 1.00000
  H4 H 0.20134 0.52404 0.60584 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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