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NaLi(BH4)2

Alexandria ALEX

Alex-ID: agm077913845 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
NaLi(BH4)2
Alex-ID
agm077913845
Elements
4
Sites
24
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
203.31
ų
Cell a
6.6353
Å
Cell b
4.4616
Å
Cell c
6.9834
Å
α angle
90.00
°
β angle
100.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi(BH4)2
Na
2.00 · 8.3%
Li
2.00 · 8.3%
B
4.00 · 16.7%
H
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.4222
eV/atom
Corrected total energy
-95.1441
eV
Raw total energy
-95.1441
eV

Electronic Structure

Indirect band gap
6.6822
eV
Direct band gap
6.8475
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2370_spg13

Decomposition

LiBH4 NaBH4

Computed at

2025-03-04 22:34:50

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: agm077913845).

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 agm077913845
data_agm077913845
_cell_length_a     6.63526
_cell_length_b     4.46161
_cell_length_c     6.98341
_cell_angle_alpha  90.00000
_cell_angle_beta   100.44580
_cell_angle_gamma  90.00000
_cell_volume       203.31012
_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 0.29865 0.25000 1.00000
  Na2 Na 0.00000 0.70135 0.75000 1.00000
  Li1 Li 0.50000 0.96982 0.25000 1.00000
  Li2 Li 0.50000 0.03018 0.75000 1.00000
  B1 B 0.74152 0.80542 0.03714 1.00000
  B2 B 0.25848 0.80542 0.46286 1.00000
  B3 B 0.74152 0.19458 0.53714 1.00000
  B4 B 0.25848 0.19458 0.96286 1.00000
  H1 H 0.32572 0.29340 0.12555 1.00000
  H2 H 0.70320 0.92557 0.54460 1.00000
  H3 H 0.67428 0.29340 0.37445 1.00000
  H4 H 0.29680 0.92557 0.95540 1.00000
  H5 H 0.29680 0.07443 0.45540 1.00000
  H6 H 0.67428 0.70660 0.87445 1.00000
  H7 H 0.70320 0.07443 0.04460 1.00000
  H8 H 0.32572 0.70660 0.62555 1.00000
  H9 H 0.92791 0.77246 0.07359 1.00000
  H10 H 0.07209 0.77246 0.42641 1.00000
  H11 H 0.92791 0.22754 0.57359 1.00000
  H12 H 0.07209 0.22754 0.92641 1.00000
  H13 H 0.66353 0.66107 0.15352 1.00000
  H14 H 0.33647 0.66107 0.34648 1.00000
  H15 H 0.66353 0.33893 0.65352 1.00000
  H16 H 0.33647 0.33893 0.84648 1.00000
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