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NaBi3(AsO5)2

Alexandria ALEX

Alex-ID: agm020017262 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaBi3(AsO5)2
Alex-ID
agm020017262
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.67
ų
Cell a
5.6583
Å
Cell b
7.1166
Å
Cell c
7.2011
Å
α angle
112.19
°
β angle
85.14
°
γ angle
111.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBi3(AsO5)2
Na
1.00 · 6.3%
Bi
3.00 · 18.8%
As
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8098
eV/atom
Corrected total energy
-100.8002
eV
Raw total energy
-93.7773
eV

Electronic Structure

Indirect band gap
2.4947
eV
Direct band gap
2.4947
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D10_19_spg1

Decomposition

NaBi3(AsO5)2

Computed at

2024-10-30 19:11:43.616552

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: agm020017262).

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 agm020017262
data_agm020017262
_cell_length_a     5.65834
_cell_length_b     7.11659
_cell_length_c     7.20110
_cell_angle_alpha  112.18554
_cell_angle_beta   85.13608
_cell_angle_gamma  111.86048
_cell_volume       248.67314
_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 0.09004 0.95356 0.47163 1.00000
  Bi1 Bi 0.61915 0.24260 0.84379 1.00000
  Bi2 Bi 0.43310 0.65853 0.58933 1.00000
  Bi3 Bi 0.97819 0.97214 0.97661 1.00000
  As1 As 0.31730 0.60687 0.07189 1.00000
  As2 As 0.74935 0.31515 0.38479 1.00000
  O1 O 0.40819 0.76058 0.32125 1.00000
  O2 O 0.05843 0.63525 0.99816 1.00000
  O3 O 0.78282 0.97098 0.72476 1.00000
  O4 O 0.26055 0.33206 0.01913 1.00000
  O5 O 0.50396 0.23775 0.53401 1.00000
  O6 O 0.27919 0.93956 0.75529 1.00000
  O7 O 0.78760 0.58094 0.42750 1.00000
  O8 O 0.66285 0.15435 0.13166 1.00000
  O9 O 0.01815 0.28804 0.44398 1.00000
  O10 O 0.56682 0.66374 0.91664 1.00000
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