Na2PrNb5O15
Alexandria ALEXAlex-ID: agm020271147 · Space group: P2_1 (#4)
Basic Information
Formula
Na2PrNb5O15
Alex-ID
agm020271147
Elements
4
Sites
46
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
653.13
ų
Cell a
3.9558
Å
Cell b
12.9923
Å
Cell c
12.7080
Å
α angle
90.02
°
β angle
90.07
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2PrNb5O15
Na
4.00 · 8.7%
Pr
2.00 · 4.3%
Nb
10.00 · 21.7%
O
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0352
eV/atom
Formation energy
-3.0534
eV/atom
Corrected total energy
-404.7419
eV
Raw total energy
-383.6732
eV
Electronic Structure
Indirect band gap
2.3091
eV
Direct band gap
2.6538
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D15_1_spg127
Decomposition
NaNb3O8 NaNbO3 PrNbO4
Computed at
2024-12-10 22:30:10.636127
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: agm020271147).
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 agm020271147
data_agm020271147
_cell_length_a 3.95582
_cell_length_b 12.99230
_cell_length_c 12.70804
_cell_angle_alpha 90.01822
_cell_angle_beta 90.07214
_cell_angle_gamma 89.99896
_cell_volume 653.13092
_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 0.50446 0.11741 0.29783 1.00000
Na2 Na 0.53843 0.77631 0.64654 1.00000
Na3 Na 0.46138 0.27644 0.85477 1.00000
Na4 Na 0.49622 0.61732 0.20318 1.00000
Pr1 Pr 0.49391 0.98881 0.00241 1.00000
Pr2 Pr 0.50599 0.48893 0.49746 1.00000
Nb1 Nb 0.03523 0.99833 0.49110 1.00000
Nb2 Nb 0.96494 0.49810 0.00890 1.00000
Nb3 Nb 0.97707 0.07286 0.78251 1.00000
Nb4 Nb 0.99754 0.91095 0.21360 1.00000
Nb5 Nb 0.99965 0.78111 0.92157 1.00000
Nb6 Nb 0.00210 0.41094 0.28639 1.00000
Nb7 Nb 0.98625 0.20709 0.06999 1.00000
Nb8 Nb 0.02276 0.57281 0.71754 1.00000
Nb9 Nb 0.01329 0.70722 0.43012 1.00000
Nb10 Nb 0.00047 0.28129 0.57858 1.00000
O1 O 0.49273 0.08603 0.80702 1.00000
O2 O 0.49722 0.93433 0.19312 1.00000
O3 O 0.49808 0.81626 0.92284 1.00000
O4 O 0.50271 0.43445 0.30666 1.00000
O5 O 0.49522 0.20369 0.08153 1.00000
O6 O 0.50724 0.58600 0.69293 1.00000
O7 O 0.50455 0.70371 0.41827 1.00000
O8 O 0.50200 0.31648 0.57704 1.00000
O9 O 0.99625 0.72291 0.78300 1.00000
O10 O 0.99928 0.28213 0.22156 1.00000
O11 O 0.00031 0.78221 0.27836 1.00000
O12 O 0.00388 0.22298 0.71693 1.00000
O13 O 0.50244 0.01412 0.48585 1.00000
O14 O 0.49774 0.51373 0.01378 1.00000
O15 O 0.99476 0.16111 0.92780 1.00000
O16 O 0.99649 0.87360 0.06161 1.00000
O17 O 0.99791 0.95515 0.87655 1.00000
O18 O 0.00362 0.37363 0.43814 1.00000
O19 O 0.99819 0.06499 0.11890 1.00000
O20 O 0.00504 0.66131 0.57219 1.00000
O21 O 0.00165 0.56508 0.38097 1.00000
O22 O 0.00212 0.45526 0.62313 1.00000
O23 O 0.98900 0.00683 0.65170 1.00000
O24 O 0.99633 0.00874 0.33251 1.00000
O25 O 0.00218 0.66373 0.00103 1.00000
O26 O 0.00384 0.50867 0.16734 1.00000
O27 O 0.99926 0.35304 0.00360 1.00000
O28 O 0.01117 0.50667 0.84813 1.00000
O29 O 0.00116 0.85329 0.49613 1.00000
O30 O 0.99793 0.16397 0.49889 1.00000
