Sr5MnNb4Ni(Br3O7)2
Alexandria ALEXAlex-ID: agm010337406 · Space group: P2/c (#13)
Basic Information
Formula
Sr5MnNb4Ni(Br3O7)2
Alex-ID
agm010337406
Elements
6
Sites
62
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
1,237.31
ų
Cell a
5.9274
Å
Cell b
13.5048
Å
Cell c
16.7767
Å
α angle
67.12
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr5MnNb4Ni(Br3O7)2
Sr
10.00 · 16.1%
Mn
2.00 · 3.2%
Nb
8.00 · 12.9%
Ni
2.00 · 3.2%
Br
12.00 · 19.4%
O
28.00 · 45.2%
Energy & Stability
Energy above hull
0.0925
eV/atom
Formation energy
-2.6027
eV/atom
Corrected total energy
-447.6292
eV
Raw total energy
-420.2754
eV
Electronic Structure
Indirect band gap
2.7187
eV
Direct band gap
2.7272
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9995
μB
Additional Information
Prototype ID
ABC4D5E6F14_2_spg13
Decomposition
NiBr2 SrNb2O6 SrBr2 Sr2Nb2O7 Mn3O4 Ni
Computed at
2024-06-06 07:36:34.341150
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: agm010337406).
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 agm010337406
data_agm010337406
_cell_length_a 5.92737
_cell_length_b 13.50483
_cell_length_c 16.77673
_cell_angle_alpha 67.12292
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1237.31001
_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
Sr1 Sr 0.76231 0.25452 0.94637 1.00000
Sr2 Sr 0.23769 0.74548 0.05363 1.00000
Sr3 Sr 0.76231 0.74548 0.55363 1.00000
Sr4 Sr 0.23769 0.25452 0.44637 1.00000
Sr5 Sr 0.69801 0.50000 0.25000 1.00000
Sr6 Sr 0.30199 0.50000 0.75000 1.00000
Sr7 Sr 0.22545 0.23963 0.21701 1.00000
Sr8 Sr 0.77455 0.76037 0.78299 1.00000
Sr9 Sr 0.22545 0.76037 0.28299 1.00000
Sr10 Sr 0.77455 0.23963 0.71701 1.00000
Mn1 Mn 0.00000 0.50000 0.50000 1.00000
Mn2 Mn 0.00000 0.50000 0.00000 1.00000
Nb1 Nb 0.74096 0.19190 0.34720 1.00000
Nb2 Nb 0.25904 0.80810 0.65280 1.00000
Nb3 Nb 0.74096 0.80810 0.15280 1.00000
Nb4 Nb 0.25904 0.19190 0.84720 1.00000
Nb5 Nb 0.33090 0.05009 0.08528 1.00000
Nb6 Nb 0.66910 0.94991 0.91472 1.00000
Nb7 Nb 0.33090 0.94991 0.41472 1.00000
Nb8 Nb 0.66910 0.05009 0.58528 1.00000
Ni1 Ni 0.92998 0.00000 0.25000 1.00000
Ni2 Ni 0.07002 0.00000 0.75000 1.00000
Br1 Br 0.74646 0.34420 0.48310 1.00000
Br2 Br 0.25354 0.65580 0.51690 1.00000
Br3 Br 0.74646 0.65580 0.01690 1.00000
Br4 Br 0.25354 0.34420 0.98310 1.00000
Br5 Br 0.77371 0.50493 0.85601 1.00000
Br6 Br 0.22629 0.49507 0.14399 1.00000
Br7 Br 0.77371 0.49507 0.64399 1.00000
Br8 Br 0.22629 0.50493 0.35601 1.00000
Br9 Br 0.75360 0.34473 0.10966 1.00000
Br10 Br 0.24640 0.65527 0.89034 1.00000
Br11 Br 0.75360 0.65527 0.39034 1.00000
Br12 Br 0.24640 0.34473 0.60966 1.00000
O1 O 0.80861 0.10680 0.47048 1.00000
O2 O 0.19139 0.89320 0.52952 1.00000
O3 O 0.80861 0.89320 0.02952 1.00000
O4 O 0.19139 0.10680 0.97048 1.00000
O5 O 0.52071 0.30226 0.30883 1.00000
O6 O 0.47929 0.69774 0.69117 1.00000
O7 O 0.52071 0.69774 0.19117 1.00000
O8 O 0.47929 0.30226 0.80883 1.00000
O9 O 0.83593 0.08709 0.66535 1.00000
O10 O 0.16407 0.91291 0.33465 1.00000
O11 O 0.83593 0.91291 0.83465 1.00000
O12 O 0.16407 0.08709 0.16535 1.00000
O13 O 0.81793 0.11763 0.27789 1.00000
O14 O 0.18207 0.88237 0.72211 1.00000
O15 O 0.81793 0.88237 0.22211 1.00000
O16 O 0.18207 0.11763 0.77789 1.00000
O17 O 0.99256 0.28161 0.32248 1.00000
O18 O 0.00744 0.71839 0.67752 1.00000
O19 O 0.99256 0.71839 0.17752 1.00000
O20 O 0.00744 0.28161 0.82248 1.00000
O21 O 0.60768 0.11088 0.07319 1.00000
O22 O 0.39232 0.88912 0.92681 1.00000
O23 O 0.60768 0.88912 0.42681 1.00000
O24 O 0.39232 0.11088 0.57319 1.00000
O25 O 0.62236 0.09962 0.87316 1.00000
O26 O 0.37764 0.90038 0.12684 1.00000
O27 O 0.62236 0.90038 0.62684 1.00000
O28 O 0.37764 0.09962 0.37316 1.00000
