Cs2Na2Pr4Nb2O13
Alexandria ALEXAlex-ID: agm010135802 · Space group: C2/c (#15)
Basic Information
Formula
Cs2Na2Pr4Nb2O13
Alex-ID
agm010135802
Elements
5
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
779.18
ų
Cell a
13.0741
Å
Cell b
13.0741
Å
Cell c
11.6339
Å
α angle
64.41
°
β angle
64.41
°
γ angle
25.92
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na2Pr4Nb2O13
Cs
4.00 · 8.7%
Na
4.00 · 8.7%
Pr
8.00 · 17.4%
Nb
4.00 · 8.7%
O
26.00 · 56.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1476
eV/atom
Corrected total energy
-360.9563
eV
Raw total energy
-342.6967
eV
Electronic Structure
Indirect band gap
3.8036
eV
Direct band gap
3.8228
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0024
μB
Additional Information
Prototype ID
A2B2C2D4E13_0_spg15
Decomposition
Cs2Na2Pr4Nb2O13
Computed at
2024-09-20 22:01:06.243225
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: agm010135802).
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 agm010135802
data_agm010135802
_cell_length_a 13.07407
_cell_length_b 13.07407
_cell_length_c 11.63395
_cell_angle_alpha 64.40880
_cell_angle_beta 64.40880
_cell_angle_gamma 25.91922
_cell_volume 779.17826
_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
Cs1 Cs 0.30012 0.20019 0.13515 1.00000
Cs2 Cs 0.79981 0.69988 0.36485 1.00000
Cs3 Cs 0.69988 0.79981 0.86485 1.00000
Cs4 Cs 0.20019 0.30012 0.63515 1.00000
Na1 Na 0.18879 0.12260 0.47822 1.00000
Na2 Na 0.87740 0.81121 0.02178 1.00000
Na3 Na 0.81121 0.87740 0.52178 1.00000
Na4 Na 0.12260 0.18879 0.97822 1.00000
Pr1 Pr 0.48271 0.39290 0.94943 1.00000
Pr2 Pr 0.60710 0.51729 0.55057 1.00000
Pr3 Pr 0.51729 0.60710 0.05057 1.00000
Pr4 Pr 0.39290 0.48271 0.44943 1.00000
Pr5 Pr 0.09953 0.02415 0.32684 1.00000
Pr6 Pr 0.97585 0.90047 0.17316 1.00000
Pr7 Pr 0.90047 0.97585 0.67316 1.00000
Pr8 Pr 0.02415 0.09953 0.82684 1.00000
Nb1 Nb 0.38515 0.32119 0.27974 1.00000
Nb2 Nb 0.67881 0.61485 0.22026 1.00000
Nb3 Nb 0.61485 0.67881 0.72026 1.00000
Nb4 Nb 0.32119 0.38515 0.77974 1.00000
O1 O 0.63828 0.10485 0.13833 1.00000
O2 O 0.89515 0.36172 0.36167 1.00000
O3 O 0.36172 0.89515 0.86167 1.00000
O4 O 0.10485 0.63828 0.63833 1.00000
O5 O 0.59111 0.14739 0.87281 1.00000
O6 O 0.85261 0.40889 0.62719 1.00000
O7 O 0.40889 0.85261 0.12719 1.00000
O8 O 0.14739 0.59111 0.37281 1.00000
O9 O 0.43458 0.81971 0.36149 1.00000
O10 O 0.18029 0.56542 0.13851 1.00000
O11 O 0.56542 0.18029 0.63851 1.00000
O12 O 0.81971 0.43458 0.86149 1.00000
O13 O 0.33160 0.21277 0.37019 1.00000
O14 O 0.78723 0.66840 0.12981 1.00000
O15 O 0.66840 0.78723 0.62981 1.00000
O16 O 0.21277 0.33160 0.87019 1.00000
O17 O 0.24093 0.75907 0.25000 1.00000
O18 O 0.75907 0.24093 0.75000 1.00000
O19 O 0.16639 0.62952 0.84200 1.00000
O20 O 0.37048 0.83361 0.65800 1.00000
O21 O 0.83361 0.37048 0.15800 1.00000
O22 O 0.62952 0.16639 0.34200 1.00000
O23 O 0.75297 0.24923 0.02225 1.00000
O24 O 0.75077 0.24703 0.47775 1.00000
O25 O 0.24703 0.75077 0.97775 1.00000
O26 O 0.24923 0.75297 0.52225 1.00000
