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NaAl2BiH6

Alexandria ALEX

Alex-ID: agm007706640 · Space group: P-1 (#2)

Basic Information

Formula
NaAl2BiH6
Alex-ID
agm007706640
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
303.10
ų
Cell a
4.4398
Å
Cell b
7.9468
Å
Cell c
9.1756
Å
α angle
110.56
°
β angle
89.51
°
γ angle
90.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl2BiH6
Na
2.00 · 10.0%
Al
4.00 · 20.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.0774
eV/atom
Corrected total energy
-65.8067
eV
Raw total energy
-65.8067
eV

Electronic Structure

Indirect band gap
1.0360
eV
Direct band gap
1.0360
eV
DOS at Fermi level
-0.0071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3002_spg2

Decomposition

AlH3 NaAlH4 Bi Al

Computed at

2025-04-28 18:03:55

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: agm007706640).

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 agm007706640
data_agm007706640
_cell_length_a     4.43983
_cell_length_b     7.94685
_cell_length_c     9.17564
_cell_angle_alpha  110.55638
_cell_angle_beta   89.50965
_cell_angle_gamma  90.64407
_cell_volume       303.10415
_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 0.09139 0.33532 0.59918 1.00000
  Na2 Na 0.90861 0.66468 0.40082 1.00000
  Al1 Al 0.05086 0.77103 0.84534 1.00000
  Al2 Al 0.52914 0.08846 0.36954 1.00000
  Al3 Al 0.94914 0.22897 0.15466 1.00000
  Al4 Al 0.47086 0.91154 0.63046 1.00000
  Bi1 Bi 0.25587 0.63823 0.06902 1.00000
  Bi2 Bi 0.74413 0.36177 0.93098 1.00000
  H1 H 0.32044 0.08387 0.60645 1.00000
  H2 H 0.23017 0.10833 0.06995 1.00000
  H3 H 0.67956 0.91613 0.39355 1.00000
  H4 H 0.76983 0.89167 0.93005 1.00000
  H5 H 0.31273 0.90427 0.79849 1.00000
  H6 H 0.16852 0.08102 0.34431 1.00000
  H7 H 0.68727 0.09573 0.20151 1.00000
  H8 H 0.83148 0.91898 0.65569 1.00000
  H9 H 0.38384 0.71667 0.50061 1.00000
  H10 H 0.02539 0.38364 0.32373 1.00000
  H11 H 0.61616 0.28333 0.49939 1.00000
  H12 H 0.97461 0.61636 0.67627 1.00000
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