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Na2FeBiH8

Alexandria ALEX

Alex-ID: agm007230184 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2FeBiH8
Alex-ID
agm007230184
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.09
ų
Cell a
4.8105
Å
Cell b
4.8105
Å
Cell c
6.0641
Å
α angle
89.79
°
β angle
89.79
°
γ angle
63.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2FeBiH8
Na
2.00 · 16.7%
Fe
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
0.1061
eV/atom
Corrected total energy
-39.6259
eV
Raw total energy
-39.6259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
6.1058
Total magnetisation
1.0631
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

BiH9 FeH Na3FeH7 BiH2

Computed at

2024-01-28 15:59:07.496791

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: agm007230184).

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 agm007230184
data_agm007230184
_cell_length_a     4.81049
_cell_length_b     4.81049
_cell_length_c     6.06409
_cell_angle_alpha  89.78974
_cell_angle_beta   89.78974
_cell_angle_gamma  63.96470
_cell_volume       126.08670
_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 0.65926 0.65926 0.14889 1.00000
  Na2 Na 0.34074 0.34074 0.85111 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  H1 H 0.30440 0.85667 0.85284 1.00000
  H2 H 0.83749 0.83749 0.86037 1.00000
  H3 H 0.85667 0.30440 0.85284 1.00000
  H4 H 0.69560 0.14333 0.14716 1.00000
  H5 H 0.16251 0.16251 0.13963 1.00000
  H6 H 0.14333 0.69560 0.14716 1.00000
  H7 H 0.73116 0.73116 0.49980 1.00000
  H8 H 0.26884 0.26884 0.50020 1.00000
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