Pr4Si4BrN7O3
Alexandria ALEXAlex-ID: agm011006352 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Pr4Si4BrN7O3
Alex-ID
agm011006352
Elements
5
Sites
76
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,174.04
ų
Cell a
10.4661
Å
Cell b
10.5392
Å
Cell c
10.6438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr4Si4BrN7O3
Pr
16.00 · 21.1%
Si
16.00 · 21.1%
Br
4.00 · 5.3%
N
28.00 · 36.8%
O
12.00 · 15.8%
Energy & Stability
Energy above hull
0.0088
eV/atom
Formation energy
-2.1186
eV/atom
Corrected total energy
-613.1840
eV
Raw total energy
-604.7566
eV
Electronic Structure
Indirect band gap
3.0993
eV
Direct band gap
3.0993
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4D4E7_0_spg19
Decomposition
Pr10Si10BrN17O9 Pr3Si6N11 PrBrO
Computed at
2025-01-18 17:02:21
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: agm011006352).
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 agm011006352
data_agm011006352
_cell_length_a 10.46605
_cell_length_b 10.53915
_cell_length_c 10.64376
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1174.04165
_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 0.31714 0.68276 0.04721 1.00000
Pr2 Pr 0.60648 0.10688 0.10181 1.00000
Pr3 Pr 0.68789 0.44635 0.17923 1.00000
Pr4 Pr 0.95202 0.18389 0.18545 1.00000
Pr5 Pr 0.04798 0.68389 0.31455 1.00000
Pr6 Pr 0.31211 0.94635 0.32077 1.00000
Pr7 Pr 0.39352 0.60688 0.39819 1.00000
Pr8 Pr 0.68286 0.18276 0.45279 1.00000
Pr9 Pr 0.18286 0.31724 0.54721 1.00000
Pr10 Pr 0.89352 0.89312 0.60181 1.00000
Pr11 Pr 0.81211 0.55365 0.67923 1.00000
Pr12 Pr 0.54798 0.81611 0.68545 1.00000
Pr13 Pr 0.45202 0.31611 0.81455 1.00000
Pr14 Pr 0.18789 0.05365 0.82077 1.00000
Pr15 Pr 0.10648 0.39312 0.89819 1.00000
Pr16 Pr 0.81714 0.81724 0.95279 1.00000
Si1 Si 0.07233 0.92894 0.07059 1.00000
Si2 Si 0.24375 0.19738 0.07809 1.00000
Si3 Si 0.58354 0.73885 0.19499 1.00000
Si4 Si 0.80528 0.91537 0.24134 1.00000
Si5 Si 0.19472 0.41537 0.25866 1.00000
Si6 Si 0.41646 0.23885 0.30501 1.00000
Si7 Si 0.75625 0.69738 0.42191 1.00000
Si8 Si 0.92767 0.42894 0.42941 1.00000
Si9 Si 0.42767 0.07106 0.57059 1.00000
Si10 Si 0.25625 0.80262 0.57809 1.00000
Si11 Si 0.91646 0.26115 0.69499 1.00000
Si12 Si 0.69472 0.08463 0.74134 1.00000
Si13 Si 0.30528 0.58463 0.75866 1.00000
Si14 Si 0.08354 0.76115 0.80501 1.00000
Si15 Si 0.74375 0.30262 0.92191 1.00000
Si16 Si 0.57233 0.57106 0.92941 1.00000
Br1 Br 0.92929 0.57418 0.06807 1.00000
Br2 Br 0.07071 0.07418 0.43193 1.00000
Br3 Br 0.57071 0.42582 0.56807 1.00000
Br4 Br 0.42929 0.92582 0.93193 1.00000
N1 N 0.13190 0.07839 0.05403 1.00000
N2 N 0.78280 0.25733 0.07247 1.00000
N3 N 0.55173 0.63017 0.07868 1.00000
N4 N 0.14851 0.32345 0.13419 1.00000
N5 N 0.92165 0.94488 0.13192 1.00000
N6 N 0.67652 0.86579 0.14913 1.00000
N7 N 0.36685 0.15020 0.17718 1.00000
N8 N 0.63315 0.65020 0.32282 1.00000
N9 N 0.32348 0.36579 0.35087 1.00000
N10 N 0.07835 0.44488 0.36808 1.00000
N11 N 0.85149 0.82345 0.36581 1.00000
N12 N 0.44827 0.13017 0.42132 1.00000
N13 N 0.21720 0.75733 0.42753 1.00000
N14 N 0.86810 0.57839 0.44597 1.00000
N15 N 0.36810 0.92161 0.55403 1.00000
N16 N 0.71720 0.74267 0.57247 1.00000
N17 N 0.94827 0.36983 0.57868 1.00000
N18 N 0.35149 0.67655 0.63419 1.00000
N19 N 0.57835 0.05512 0.63192 1.00000
N20 N 0.82348 0.13421 0.64913 1.00000
N21 N 0.13315 0.84980 0.67718 1.00000
N22 N 0.86685 0.34980 0.82282 1.00000
N23 N 0.17652 0.63421 0.85087 1.00000
N24 N 0.42165 0.55512 0.86808 1.00000
N25 N 0.64851 0.17655 0.86581 1.00000
N26 N 0.05173 0.86983 0.92132 1.00000
N27 N 0.28280 0.24267 0.92753 1.00000
N28 N 0.63190 0.42161 0.94597 1.00000
O1 O 0.16527 0.83495 0.15795 1.00000
O2 O 0.24088 0.56313 0.21433 1.00000
O3 O 0.43332 0.78227 0.23656 1.00000
O4 O 0.56668 0.28227 0.26344 1.00000
O5 O 0.75912 0.06313 0.28567 1.00000
O6 O 0.83473 0.33495 0.34205 1.00000
O7 O 0.33473 0.16505 0.65795 1.00000
O8 O 0.25912 0.43687 0.71433 1.00000
O9 O 0.06668 0.21773 0.73656 1.00000
O10 O 0.93332 0.71773 0.76344 1.00000
O11 O 0.74088 0.93687 0.78567 1.00000
O12 O 0.66527 0.66505 0.84205 1.00000
