Cs2PuNb6(Br5O)3
Alexandria ALEXAlex-ID: agm010875865 · Space group: P-31c (#163)
Basic Information
Formula
Cs2PuNb6(Br5O)3
Alex-ID
agm010875865
Elements
5
Sites
54
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,518.00
ų
Cell a
9.6483
Å
Cell b
9.6483
Å
Cell c
18.8295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuNb6(Br5O)3
Cs
4.00 · 7.4%
Pu
2.00 · 3.7%
Nb
12.00 · 22.2%
Br
30.00 · 55.6%
O
6.00 · 11.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4779
eV/atom
Corrected total energy
-312.6701
eV
Raw total energy
-308.4564
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.5699
Total magnetisation
9.6442
μB
Additional Information
Prototype ID
AB2C3D6E15_0_spg15
Decomposition
Cs2PuNb6(Br5O)3
Computed at
2024-09-13 12:53:09.301268
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: agm010875865).
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 agm010875865
data_agm010875865
_cell_length_a 9.64829
_cell_length_b 9.64829
_cell_length_c 18.82954
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1517.99627
_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 0.33333 0.66667 0.45974 1.00000
Cs2 Cs 0.66667 0.33333 0.54026 1.00000
Cs3 Cs 0.33333 0.66667 0.04026 1.00000
Cs4 Cs 0.66667 0.33333 0.95974 1.00000
Pu1 Pu 0.66667 0.33333 0.25000 1.00000
Pu2 Pu 0.33333 0.66667 0.75000 1.00000
Nb1 Nb 0.82531 0.01851 0.31201 1.00000
Nb2 Nb 0.17469 0.98149 0.68799 1.00000
Nb3 Nb 0.19320 0.17469 0.31201 1.00000
Nb4 Nb 0.82531 0.80680 0.18799 1.00000
Nb5 Nb 0.80680 0.82531 0.68799 1.00000
Nb6 Nb 0.17469 0.19320 0.81201 1.00000
Nb7 Nb 0.98149 0.80680 0.31201 1.00000
Nb8 Nb 0.19320 0.01851 0.18799 1.00000
Nb9 Nb 0.01851 0.19320 0.68799 1.00000
Nb10 Nb 0.80680 0.98149 0.81201 1.00000
Nb11 Nb 0.98149 0.17469 0.18799 1.00000
Nb12 Nb 0.01851 0.82531 0.81201 1.00000
Br1 Br 0.57403 0.78702 0.25000 1.00000
Br2 Br 0.42597 0.21298 0.75000 1.00000
Br3 Br 0.21298 0.42597 0.25000 1.00000
Br4 Br 0.78702 0.57403 0.75000 1.00000
Br5 Br 0.21298 0.78702 0.25000 1.00000
Br6 Br 0.78702 0.21298 0.75000 1.00000
Br7 Br 0.01910 0.22102 0.40859 1.00000
Br8 Br 0.98090 0.77898 0.59141 1.00000
Br9 Br 0.20192 0.98090 0.40859 1.00000
Br10 Br 0.01910 0.79808 0.09141 1.00000
Br11 Br 0.79808 0.01910 0.59141 1.00000
Br12 Br 0.98090 0.20192 0.90859 1.00000
Br13 Br 0.77898 0.79808 0.40859 1.00000
Br14 Br 0.20192 0.22102 0.09141 1.00000
Br15 Br 0.22102 0.20192 0.59141 1.00000
Br16 Br 0.79808 0.77898 0.90859 1.00000
Br17 Br 0.77898 0.98090 0.09141 1.00000
Br18 Br 0.22102 0.01910 0.90859 1.00000
Br19 Br 0.60205 0.07876 0.37677 1.00000
Br20 Br 0.39795 0.92124 0.62323 1.00000
Br21 Br 0.47670 0.39795 0.37677 1.00000
Br22 Br 0.60205 0.52330 0.12323 1.00000
Br23 Br 0.52330 0.60205 0.62323 1.00000
Br24 Br 0.39795 0.47670 0.87677 1.00000
Br25 Br 0.92124 0.52330 0.37677 1.00000
Br26 Br 0.47670 0.07876 0.12323 1.00000
Br27 Br 0.07876 0.47670 0.62323 1.00000
Br28 Br 0.52330 0.92124 0.87677 1.00000
Br29 Br 0.92124 0.39795 0.12323 1.00000
Br30 Br 0.07876 0.60205 0.87677 1.00000
O1 O 0.36504 0.18252 0.25000 1.00000
O2 O 0.63496 0.81748 0.75000 1.00000
O3 O 0.81748 0.63496 0.25000 1.00000
O4 O 0.18252 0.36504 0.75000 1.00000
O5 O 0.81748 0.18252 0.25000 1.00000
O6 O 0.18252 0.81748 0.75000 1.00000
