Pr9Sb16Br3
Alexandria ALEXAlex-ID: agm008203201 · Space group: P6_3/m (#176)
Basic Information
Formula
Pr9Sb16Br3
Alex-ID
agm008203201
Elements
3
Sites
56
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
1,694.61
ų
Cell a
21.2913
Å
Cell b
21.2913
Å
Cell c
4.3166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr9Sb16Br3
Pr
18.00 · 32.1%
Sb
32.00 · 57.1%
Br
6.00 · 10.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9907
eV/atom
Corrected total energy
-283.5462
eV
Raw total energy
-283.5462
eV
Electronic Structure
Indirect band gap
0.1232
eV
Direct band gap
0.1432
eV
DOS at Fermi level
2.5212
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B9C16_2_spg176
Decomposition
Pr9Sb16Br3
Computed at
2024-12-20 21:58:07
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: agm008203201).
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 agm008203201
data_agm008203201
_cell_length_a 21.29126
_cell_length_b 21.29126
_cell_length_c 4.31655
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1694.61294
_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
Pr1 Pr 0.69047 0.23255 0.25000 1.00000
Pr2 Pr 0.24736 0.09727 0.75000 1.00000
Pr3 Pr 0.59800 0.99130 0.25000 1.00000
Pr4 Pr 0.30953 0.76745 0.75000 1.00000
Pr5 Pr 0.39330 0.40200 0.25000 1.00000
Pr6 Pr 0.15009 0.24736 0.25000 1.00000
Pr7 Pr 0.54208 0.30953 0.25000 1.00000
Pr8 Pr 0.23255 0.54208 0.75000 1.00000
Pr9 Pr 0.60670 0.59800 0.75000 1.00000
Pr10 Pr 0.00870 0.60670 0.25000 1.00000
Pr11 Pr 0.40200 0.00870 0.75000 1.00000
Pr12 Pr 0.09727 0.84991 0.25000 1.00000
Pr13 Pr 0.90273 0.15009 0.75000 1.00000
Pr14 Pr 0.84991 0.75264 0.75000 1.00000
Pr15 Pr 0.45792 0.69047 0.75000 1.00000
Pr16 Pr 0.76745 0.45792 0.25000 1.00000
Pr17 Pr 0.99130 0.39330 0.75000 1.00000
Pr18 Pr 0.75264 0.90273 0.25000 1.00000
Sb1 Sb 0.89671 0.48590 0.75000 1.00000
Sb2 Sb 0.71547 0.72295 0.25000 1.00000
Sb3 Sb 0.64229 0.77220 0.75000 1.00000
Sb4 Sb 0.35771 0.22780 0.25000 1.00000
Sb5 Sb 0.82051 0.24972 0.75000 1.00000
Sb6 Sb 0.28453 0.27705 0.75000 1.00000
Sb7 Sb 0.99252 0.71547 0.75000 1.00000
Sb8 Sb 0.87010 0.64229 0.25000 1.00000
Sb9 Sb 0.50919 0.13784 0.25000 1.00000
Sb10 Sb 0.48590 0.58919 0.25000 1.00000
Sb11 Sb 0.57079 0.82051 0.25000 1.00000
Sb12 Sb 0.86216 0.37134 0.25000 1.00000
Sb13 Sb 0.00748 0.28453 0.25000 1.00000
Sb14 Sb 0.17949 0.75028 0.25000 1.00000
Sb15 Sb 0.58919 0.10329 0.75000 1.00000
Sb16 Sb 0.72295 0.00748 0.75000 1.00000
Sb17 Sb 0.62866 0.49081 0.25000 1.00000
Sb18 Sb 0.77220 0.12990 0.25000 1.00000
Sb19 Sb 0.75028 0.57079 0.75000 1.00000
Sb20 Sb 0.12990 0.35771 0.75000 1.00000
Sb21 Sb 0.51410 0.41081 0.75000 1.00000
Sb22 Sb 0.24972 0.42921 0.25000 1.00000
Sb23 Sb 0.10329 0.51410 0.25000 1.00000
Sb24 Sb 0.13784 0.62866 0.75000 1.00000
Sb25 Sb 0.49081 0.86216 0.75000 1.00000
Sb26 Sb 0.27705 0.99252 0.25000 1.00000
Sb27 Sb 0.42921 0.17949 0.75000 1.00000
Sb28 Sb 0.41081 0.89671 0.25000 1.00000
Sb29 Sb 0.33333 0.66667 0.25000 1.00000
Sb30 Sb 0.37134 0.50919 0.75000 1.00000
Sb31 Sb 0.66667 0.33333 0.75000 1.00000
Sb32 Sb 0.22780 0.87010 0.75000 1.00000
Br1 Br 0.89925 0.04936 0.25000 1.00000
Br2 Br 0.15011 0.10075 0.25000 1.00000
Br3 Br 0.10075 0.95064 0.75000 1.00000
Br4 Br 0.95064 0.84989 0.25000 1.00000
Br5 Br 0.84989 0.89925 0.75000 1.00000
Br6 Br 0.04936 0.15011 0.75000 1.00000
