Na2Sb(PO3)5
Alexandria ALEXAlex-ID: agm020278865 · Space group: P2_1/m (#11)
Basic Information
Formula
Na2Sb(PO3)5
Alex-ID
agm020278865
Elements
4
Sites
46
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
703.27
ų
Cell a
5.5780
Å
Cell b
14.1288
Å
Cell c
9.1850
Å
α angle
90.00
°
β angle
103.70
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Sb(PO3)5
Na
4.00 · 8.7%
Sb
2.00 · 4.3%
P
10.00 · 21.7%
O
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0094
eV/atom
Formation energy
-2.5285
eV/atom
Corrected total energy
-332.6760
eV
Raw total energy
-311.6073
eV
Electronic Structure
Indirect band gap
3.9230
eV
Direct band gap
3.9230
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D15_3_spg11
Decomposition
Sb(PO3)3 NaPO3
Computed at
2024-12-05 18:01:38
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: agm020278865).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020278865
data_agm020278865
_cell_length_a 5.57801
_cell_length_b 14.12882
_cell_length_c 9.18496
_cell_angle_alpha 90.00000
_cell_angle_beta 103.70308
_cell_angle_gamma 90.00000
_cell_volume 703.26959
_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 0.52577 0.38470 0.60468 1.00000
Na2 Na 0.47423 0.61530 0.39532 1.00000
Na3 Na 0.52577 0.11530 0.60468 1.00000
Na4 Na 0.47423 0.88470 0.39532 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.00000 0.50000 0.00000 1.00000
P1 P 0.49148 0.64556 0.98295 1.00000
P2 P 0.16851 0.58234 0.68292 1.00000
P3 P 0.83149 0.41766 0.31708 1.00000
P4 P 0.83149 0.08234 0.31708 1.00000
P5 P 0.01231 0.25000 0.51564 1.00000
P6 P 0.98769 0.75000 0.48436 1.00000
P7 P 0.16851 0.91766 0.68292 1.00000
P8 P 0.50852 0.14556 0.01705 1.00000
P9 P 0.49148 0.85444 0.98295 1.00000
P10 P 0.50852 0.35444 0.01705 1.00000
O1 O 0.67903 0.03928 0.41254 1.00000
O2 O 0.76251 0.86714 0.99178 1.00000
O3 O 0.26034 0.25000 0.62222 1.00000
O4 O 0.34363 0.64749 0.81214 1.00000
O5 O 0.32097 0.53928 0.58746 1.00000
O6 O 0.65637 0.35251 0.18786 1.00000
O7 O 0.02116 0.33919 0.40182 1.00000
O8 O 0.44110 0.75000 0.03640 1.00000
O9 O 0.32097 0.96072 0.58746 1.00000
O10 O 0.23749 0.36714 0.00822 1.00000
O11 O 0.65637 0.14749 0.18786 1.00000
O12 O 0.37119 0.91950 0.07664 1.00000
O13 O 0.01801 0.98291 0.75835 1.00000
O14 O 0.34363 0.85251 0.81214 1.00000
O15 O 0.02116 0.16081 0.40182 1.00000
O16 O 0.98199 0.48291 0.24165 1.00000
O17 O 0.98199 0.01709 0.24165 1.00000
O18 O 0.77459 0.25000 0.56387 1.00000
O19 O 0.73966 0.75000 0.37778 1.00000
O20 O 0.97884 0.83919 0.59818 1.00000
O21 O 0.22541 0.75000 0.43613 1.00000
O22 O 0.62881 0.41950 0.92336 1.00000
O23 O 0.62881 0.08050 0.92336 1.00000
O24 O 0.01801 0.51709 0.75835 1.00000
O25 O 0.23749 0.13286 0.00822 1.00000
O26 O 0.67903 0.46072 0.41254 1.00000
O27 O 0.76251 0.63286 0.99178 1.00000
O28 O 0.55890 0.25000 0.96360 1.00000
O29 O 0.97884 0.66081 0.59818 1.00000
O30 O 0.37119 0.58050 0.07664 1.00000
