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Na(Bi2N)2

Alexandria ALEX

Alex-ID: agm005904022 · Space group: Immm (#71)

Basic Information

Formula
Na(Bi2N)2
Alex-ID
agm005904022
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
178.17
ų
Cell a
3.5748
Å
Cell b
5.8754
Å
Cell c
11.0767
Å
α angle
105.25
°
β angle
80.76
°
γ angle
127.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Bi2N)2
Na
1.00 · 14.3%
Bi
4.00 · 57.1%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4187
eV/atom
Formation energy
0.2420
eV/atom
Corrected total energy
-31.0539
eV
Raw total energy
-31.0539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2967_spg71

Decomposition

NaBi Bi NaN3

Computed at

2023-10-14 04:22:24

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: agm005904022).

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 agm005904022
data_agm005904022
_cell_length_a     3.57480
_cell_length_b     5.87541
_cell_length_c     11.07675
_cell_angle_alpha  105.24586
_cell_angle_beta   80.75559
_cell_angle_gamma  127.46167
_cell_volume       178.16861
_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 0.50000 0.00000 1.00000
  Bi1 Bi 0.99974 0.07008 0.14144 1.00000
  Bi2 Bi 0.99965 0.29888 0.59881 1.00000
  Bi3 Bi 0.00026 0.92992 0.85856 1.00000
  Bi4 Bi 0.00035 0.70112 0.40119 1.00000
  N1 N 0.50014 0.23515 0.46992 1.00000
  N2 N 0.49986 0.76485 0.53008 1.00000
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