CsPr9Nb(Br5N2)3
Alexandria ALEXAlex-ID: agm005270612 · Space group: P6_3/m (#176)
Basic Information
Formula
CsPr9Nb(Br5N2)3
Alex-ID
agm005270612
Elements
5
Sites
64
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
1,871.45
ų
Cell a
12.4863
Å
Cell b
12.4863
Å
Cell c
13.8606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsPr9Nb(Br5N2)3
Cs
2.00 · 3.1%
Pr
18.00 · 28.1%
Nb
2.00 · 3.1%
Br
30.00 · 46.9%
N
12.00 · 18.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.8320
eV/atom
Corrected total energy
-370.7457
eV
Raw total energy
-370.7457
eV
Electronic Structure
Indirect band gap
2.3286
eV
Direct band gap
2.3286
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0102
μB
Additional Information
Prototype ID
ABC6D9E15_0_spg176
Decomposition
CsPr9Nb(Br5N2)3
Computed at
2023-03-27 15:37:55.008072
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: agm005270612).
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 agm005270612
data_agm005270612
_cell_length_a 12.48630
_cell_length_b 12.48630
_cell_length_c 13.86056
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1871.45305
_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 0.00000 0.00000 0.25000 1.00000
Cs2 Cs 0.00000 0.00000 0.75000 1.00000
Pr1 Pr 0.97452 0.41929 0.25000 1.00000
Pr2 Pr 0.72349 0.18515 0.06461 1.00000
Pr3 Pr 0.18515 0.46165 0.56461 1.00000
Pr4 Pr 0.81485 0.53835 0.43539 1.00000
Pr5 Pr 0.27651 0.81485 0.93539 1.00000
Pr6 Pr 0.58071 0.55523 0.25000 1.00000
Pr7 Pr 0.53835 0.72349 0.93539 1.00000
Pr8 Pr 0.53835 0.72349 0.56461 1.00000
Pr9 Pr 0.81485 0.53835 0.06461 1.00000
Pr10 Pr 0.27651 0.81485 0.56461 1.00000
Pr11 Pr 0.46165 0.27651 0.43539 1.00000
Pr12 Pr 0.18515 0.46165 0.93539 1.00000
Pr13 Pr 0.44477 0.02548 0.25000 1.00000
Pr14 Pr 0.55523 0.97452 0.75000 1.00000
Pr15 Pr 0.46165 0.27651 0.06461 1.00000
Pr16 Pr 0.02548 0.58071 0.75000 1.00000
Pr17 Pr 0.41929 0.44477 0.75000 1.00000
Pr18 Pr 0.72349 0.18515 0.43539 1.00000
Nb1 Nb 0.66667 0.33333 0.25000 1.00000
Nb2 Nb 0.33333 0.66667 0.75000 1.00000
Br1 Br 0.13727 0.61237 0.09208 1.00000
Br2 Br 0.05681 0.32788 0.75000 1.00000
Br3 Br 0.86273 0.38763 0.59208 1.00000
Br4 Br 0.75394 0.01051 0.59629 1.00000
Br5 Br 0.67212 0.72893 0.75000 1.00000
Br6 Br 0.01051 0.25657 0.09629 1.00000
Br7 Br 0.98949 0.74343 0.90371 1.00000
Br8 Br 0.61237 0.47511 0.59208 1.00000
Br9 Br 0.72893 0.05681 0.25000 1.00000
Br10 Br 0.32788 0.27107 0.25000 1.00000
Br11 Br 0.86273 0.38763 0.90792 1.00000
Br12 Br 0.98949 0.74343 0.59629 1.00000
Br13 Br 0.38763 0.52489 0.09208 1.00000
Br14 Br 0.27107 0.94319 0.75000 1.00000
Br15 Br 0.13727 0.61237 0.40792 1.00000
Br16 Br 0.94319 0.67212 0.25000 1.00000
Br17 Br 0.24606 0.98949 0.09629 1.00000
Br18 Br 0.01051 0.25657 0.40371 1.00000
Br19 Br 0.25657 0.24606 0.59629 1.00000
Br20 Br 0.52489 0.13727 0.59208 1.00000
Br21 Br 0.61237 0.47511 0.90792 1.00000
Br22 Br 0.74343 0.75394 0.09629 1.00000
Br23 Br 0.24606 0.98949 0.40371 1.00000
Br24 Br 0.38763 0.52489 0.40792 1.00000
Br25 Br 0.47511 0.86273 0.09208 1.00000
Br26 Br 0.75394 0.01051 0.90371 1.00000
Br27 Br 0.25657 0.24606 0.90371 1.00000
Br28 Br 0.47511 0.86273 0.40792 1.00000
Br29 Br 0.74343 0.75394 0.40371 1.00000
Br30 Br 0.52489 0.13727 0.90792 1.00000
N1 N 0.37337 0.56144 0.85154 1.00000
N2 N 0.37337 0.56144 0.64846 1.00000
N3 N 0.43856 0.81193 0.85154 1.00000
N4 N 0.81193 0.37337 0.35154 1.00000
N5 N 0.56144 0.18807 0.35154 1.00000
N6 N 0.56144 0.18807 0.14846 1.00000
N7 N 0.18807 0.62663 0.85154 1.00000
N8 N 0.62663 0.43856 0.35154 1.00000
N9 N 0.81193 0.37337 0.14846 1.00000
N10 N 0.18807 0.62663 0.64846 1.00000
N11 N 0.62663 0.43856 0.14846 1.00000
N12 N 0.43856 0.81193 0.64846 1.00000
