SrCoSeBr2O3
Alexandria ALEXAlex-ID: agm010877064 · Space group: P2_1/c (#14)
Basic Information
Formula
SrCoSeBr2O3
Alex-ID
agm010877064
Elements
5
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,405.15
ų
Cell a
5.4995
Å
Cell b
12.7339
Å
Cell c
20.1923
Å
α angle
89.98
°
β angle
83.56
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrCoSeBr2O3
Sr
8.00 · 12.5%
Co
8.00 · 12.5%
Se
8.00 · 12.5%
Br
16.00 · 25.0%
O
24.00 · 37.5%
Energy & Stability
Energy above hull
0.0098
eV/atom
Formation energy
-1.6414
eV/atom
Corrected total energy
-349.2448
eV
Raw total energy
-317.3978
eV
Electronic Structure
Indirect band gap
2.3226
eV
Direct band gap
2.3306
eV
DOS at Fermi level
0.0000
Total magnetisation
23.7667
μB
Additional Information
Prototype ID
ABCD2E3_17_spg62
Decomposition
Co2SeBr2O3 Sr3Se2(BrO3)2 SrBr2
Computed at
2025-01-27 23:07:37
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: agm010877064).
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 agm010877064
data_agm010877064
_cell_length_a 5.49949
_cell_length_b 12.73388
_cell_length_c 20.19233
_cell_angle_alpha 89.98021
_cell_angle_beta 83.56454
_cell_angle_gamma 90.00334
_cell_volume 1405.15383
_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 0.32319 0.20800 0.18823 1.00000
Sr2 Sr 0.30544 0.52648 0.77184 1.00000
Sr3 Sr 0.17318 0.70809 0.31132 1.00000
Sr4 Sr 0.67681 0.79200 0.81177 1.00000
Sr5 Sr 0.80138 0.97346 0.27140 1.00000
Sr6 Sr 0.19862 0.02654 0.72860 1.00000
Sr7 Sr 0.82682 0.29191 0.68868 1.00000
Sr8 Sr 0.69456 0.47352 0.22816 1.00000
Co1 Co 0.17186 0.94193 0.42017 1.00000
Co2 Co 0.65328 0.53492 0.40964 1.00000
Co3 Co 0.15655 0.96495 0.91003 1.00000
Co4 Co 0.82814 0.05807 0.57983 1.00000
Co5 Co 0.34672 0.46508 0.59036 1.00000
Co6 Co 0.32456 0.44201 0.07963 1.00000
Co7 Co 0.84345 0.03505 0.08997 1.00000
Co8 Co 0.67544 0.55799 0.92037 1.00000
Se1 Se 0.80885 0.57917 0.65688 1.00000
Se2 Se 0.69518 0.07910 0.84348 1.00000
Se3 Se 0.81629 0.30179 0.07142 1.00000
Se4 Se 0.19115 0.42083 0.34312 1.00000
Se5 Se 0.32005 0.19839 0.57182 1.00000
Se6 Se 0.18371 0.69821 0.92858 1.00000
Se7 Se 0.67995 0.80161 0.42818 1.00000
Se8 Se 0.30482 0.92090 0.15652 1.00000
Br1 Br 0.20337 0.10607 0.98991 1.00000
Br2 Br 0.80178 0.08255 0.46186 1.00000
Br3 Br 0.19515 0.57597 0.16392 1.00000
Br4 Br 0.20310 0.77562 0.73566 1.00000
Br5 Br 0.30188 0.41773 0.96152 1.00000
Br6 Br 0.69864 0.92412 0.66425 1.00000
Br7 Br 0.79663 0.89393 0.01009 1.00000
Br8 Br 0.19822 0.91745 0.53814 1.00000
Br9 Br 0.30136 0.07588 0.33575 1.00000
Br10 Br 0.69812 0.58227 0.03848 1.00000
Br11 Br 0.69935 0.72445 0.23524 1.00000
Br12 Br 0.80485 0.42403 0.83608 1.00000
Br13 Br 0.30065 0.27555 0.76476 1.00000
Br14 Br 0.29605 0.60563 0.51024 1.00000
Br15 Br 0.79690 0.22438 0.26434 1.00000
Br16 Br 0.70395 0.39437 0.48976 1.00000
O1 O 0.92745 0.67593 0.88745 1.00000
O2 O 0.07255 0.32407 0.11255 1.00000
O3 O 0.90691 0.86711 0.37428 1.00000
O4 O 0.90569 0.97303 0.84273 1.00000
O5 O 0.20569 0.87346 0.23361 1.00000
O6 O 0.70928 0.62653 0.73393 1.00000
O7 O 0.06938 0.50600 0.66965 1.00000
O8 O 0.28676 0.82163 0.90251 1.00000
O9 O 0.71324 0.17837 0.09749 1.00000
O10 O 0.41095 0.63316 0.87456 1.00000
O11 O 0.79431 0.12654 0.76639 1.00000
O12 O 0.42362 0.82391 0.38707 1.00000
O13 O 0.43466 0.00584 0.83082 1.00000
O14 O 0.29072 0.37347 0.26607 1.00000
O15 O 0.78337 0.67835 0.40192 1.00000
O16 O 0.58905 0.36684 0.12544 1.00000
O17 O 0.09431 0.02697 0.15727 1.00000
O18 O 0.40146 0.52697 0.34253 1.00000
O19 O 0.59854 0.47303 0.65747 1.00000
O20 O 0.21663 0.32165 0.59808 1.00000
O21 O 0.09309 0.13289 0.62572 1.00000
O22 O 0.57638 0.17609 0.61293 1.00000
O23 O 0.93062 0.49400 0.33035 1.00000
O24 O 0.56534 0.99416 0.16918 1.00000
