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NaAlBiO4

Alexandria ALEX

Alex-ID: agm005059656 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NaAlBiO4
Alex-ID
agm005059656
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
187.77
ų
Cell a
6.0202
Å
Cell b
6.4313
Å
Cell c
6.9140
Å
α angle
122.52
°
β angle
90.00
°
γ angle
117.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAlBiO4
Na
2.00 · 14.3%
Al
2.00 · 14.3%
Bi
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-2.1761
eV/atom
Corrected total energy
-88.0224
eV
Raw total energy
-82.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Bi4O7 NaBiO3 Al4Bi2O9 NaAlO2

Computed at

2022-07-16 03:59:36.301975

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: agm005059656).

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 agm005059656
data_agm005059656
_cell_length_a     6.02015
_cell_length_b     6.43131
_cell_length_c     6.91402
_cell_angle_alpha  122.51552
_cell_angle_beta   90.00000
_cell_angle_gamma  117.90680
_cell_volume       187.76845
_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 0.86007 0.72014 0.11007 1.00000
  Na2 Na 0.13993 0.27986 0.88993 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  O1 O 0.74747 0.49494 0.68705 1.00000
  O2 O 0.29267 0.06475 0.28237 1.00000
  O3 O 0.77207 0.06475 0.28237 1.00000
  O4 O 0.74747 0.49494 0.30789 1.00000
  O5 O 0.25253 0.50506 0.69211 1.00000
  O6 O 0.70733 0.93525 0.71763 1.00000
  O7 O 0.22793 0.93525 0.71763 1.00000
  O8 O 0.25253 0.50506 0.31295 1.00000
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