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Na8BiH6

Alexandria ALEX

Alex-ID: agm072906504 · Space group: R-3 (#148)

Basic Information

Formula
Na8BiH6
Alex-ID
agm072906504
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
292.87
ų
Cell a
6.6502
Å
Cell b
6.6502
Å
Cell c
6.6502
Å
α angle
92.98
°
β angle
92.98
°
γ angle
92.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8BiH6
Na
8.00 · 53.3%
Bi
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.1573
eV/atom
Corrected total energy
-36.2305
eV
Raw total energy
-36.2305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2844
Total magnetisation
1.0346
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Na3Bi NaH7 NaH

Computed at

2024-10-06 09:08:49.034819

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: agm072906504).

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 agm072906504
data_agm072906504
_cell_length_a     6.65016
_cell_length_b     6.65016
_cell_length_c     6.65016
_cell_angle_alpha  92.97877
_cell_angle_beta   92.97877
_cell_angle_gamma  92.97877
_cell_volume       292.86587
_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 0.29250 0.29250 0.29250 1.00000
  Na2 Na 0.70750 0.70750 0.70750 1.00000
  Na3 Na 0.14403 0.39696 0.72401 1.00000
  Na4 Na 0.72401 0.14403 0.39696 1.00000
  Na5 Na 0.39696 0.72401 0.14403 1.00000
  Na6 Na 0.85597 0.60304 0.27599 1.00000
  Na7 Na 0.27599 0.85597 0.60304 1.00000
  Na8 Na 0.60304 0.27599 0.85597 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.59175 0.38090 0.17650 1.00000
  H2 H 0.17650 0.59175 0.38090 1.00000
  H3 H 0.38090 0.17650 0.59175 1.00000
  H4 H 0.40825 0.61910 0.82350 1.00000
  H5 H 0.82350 0.40825 0.61910 1.00000
  H6 H 0.61910 0.82350 0.40825 1.00000
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