Navigation

HEAS Data Platform · Materials Science Database

NaBi3(PO5)2

Alexandria ALEX

Alex-ID: agm019907648 · Space group: P1 (#1)

Basic Information

Formula
NaBi3(PO5)2
Alex-ID
agm019907648
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.86
ų
Cell a
5.7228
Å
Cell b
6.7762
Å
Cell c
7.0443
Å
α angle
107.11
°
β angle
107.95
°
γ angle
100.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBi3(PO5)2
Na
1.00 · 6.3%
Bi
3.00 · 18.8%
P
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2933
eV/atom
Corrected total energy
-110.0565
eV
Raw total energy
-103.0336
eV

Electronic Structure

Indirect band gap
3.2967
eV
Direct band gap
3.3002
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D10_40_spg1

Decomposition

NaBi3(PO5)2

Computed at

2024-11-10 13:19:12.920446

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: agm019907648).

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 agm019907648
data_agm019907648
_cell_length_a     5.72281
_cell_length_b     6.77625
_cell_length_c     7.04426
_cell_angle_alpha  107.10989
_cell_angle_beta   107.95105
_cell_angle_gamma  100.54097
_cell_volume       236.85828
_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 0.79386 0.44079 0.89026 1.00000
  Bi1 Bi 0.58843 0.81627 0.24486 1.00000
  Bi2 Bi 0.26545 0.61779 0.65998 1.00000
  Bi3 Bi 0.03892 0.99816 0.01125 1.00000
  P1 P 0.22749 0.06735 0.58330 1.00000
  P2 P 0.63486 0.38856 0.33871 1.00000
  O1 O 0.32946 0.31081 0.72922 1.00000
  O2 O 0.44967 0.96981 0.57931 1.00000
  O3 O 0.18697 0.72343 0.98180 1.00000
  O4 O 0.04375 0.03388 0.35115 1.00000
  O5 O 0.77833 0.50527 0.22882 1.00000
  O6 O 0.66280 0.76296 0.93876 1.00000
  O7 O 0.82311 0.41570 0.56213 1.00000
  O8 O 0.50972 0.13946 0.19649 1.00000
  O9 O 0.41050 0.48667 0.35131 1.00000
  O10 O 0.05308 0.93350 0.66476 1.00000
Get direct link