Sm4CuSe5(BrO5)3
Alexandria ALEXAlex-ID: agm011007155 · Space group: C2 (#5)
Basic Information
Formula
Sm4CuSe5(BrO5)3
Alex-ID
agm011007155
Elements
5
Sites
56
Space group
C2 (#5)
Crystal system
monoclinic
Volume
932.73
ų
Cell a
11.8464
Å
Cell b
11.8464
Å
Cell c
17.6416
Å
α angle
56.24
°
β angle
123.76
°
γ angle
152.66
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm4CuSe5(BrO5)3
Sm
8.00 · 14.3%
Cu
2.00 · 3.6%
Se
10.00 · 17.9%
Br
6.00 · 10.7%
O
30.00 · 53.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1374
eV/atom
Corrected total energy
-359.4913
eV
Raw total energy
-338.4226
eV
Electronic Structure
Indirect band gap
1.0449
eV
Direct band gap
1.0935
eV
DOS at Fermi level
-0.0468
Total magnetisation
0.1299
μB
Additional Information
Prototype ID
AB3C4D5E15_0_spg5
Decomposition
Sm4CuSe5(BrO5)3
Computed at
2025-01-30 12:07:53
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: agm011007155).
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 agm011007155
data_agm011007155
_cell_length_a 11.84636
_cell_length_b 11.84636
_cell_length_c 17.64162
_cell_angle_alpha 56.23865
_cell_angle_beta 123.76135
_cell_angle_gamma 152.65940
_cell_volume 932.73190
_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
Sm1 Sm 0.21139 0.21139 0.50000 1.00000
Sm2 Sm 0.77346 0.59145 0.42828 1.00000
Sm3 Sm 0.95930 0.38371 0.36614 1.00000
Sm4 Sm 0.74454 0.58376 0.19907 1.00000
Sm5 Sm 0.16864 0.16864 0.00000 1.00000
Sm6 Sm 0.38371 0.95930 0.63386 1.00000
Sm7 Sm 0.59145 0.77346 0.57172 1.00000
Sm8 Sm 0.58376 0.74454 0.80093 1.00000
Cu1 Cu 0.69536 0.28210 0.91658 1.00000
Cu2 Cu 0.28210 0.69536 0.08342 1.00000
Se1 Se 0.76359 0.55390 0.63847 1.00000
Se2 Se 0.51730 0.09768 0.42131 1.00000
Se3 Se 0.12816 0.14597 0.71661 1.00000
Se4 Se 0.09768 0.51730 0.57869 1.00000
Se5 Se 0.65326 0.82077 0.02651 1.00000
Se6 Se 0.55390 0.76359 0.36153 1.00000
Se7 Se 0.94797 0.32624 0.80525 1.00000
Se8 Se 0.82077 0.65326 0.97349 1.00000
Se9 Se 0.14597 0.12816 0.28339 1.00000
Se10 Se 0.32624 0.94797 0.19475 1.00000
Br1 Br 0.05098 0.42675 0.22181 1.00000
Br2 Br 0.40386 0.03025 0.00648 1.00000
Br3 Br 0.03025 0.40386 0.99352 1.00000
Br4 Br 0.80421 0.60998 0.81110 1.00000
Br5 Br 0.60998 0.80421 0.18890 1.00000
Br6 Br 0.42675 0.05098 0.77819 1.00000
O1 O 0.00132 0.81569 0.56761 1.00000
O2 O 0.58205 0.20057 0.49970 1.00000
O3 O 0.33523 0.56260 0.43236 1.00000
O4 O 0.51632 0.46442 0.93396 1.00000
O5 O 0.58515 0.54759 0.59327 1.00000
O6 O 0.20057 0.58205 0.50030 1.00000
O7 O 0.33728 0.45477 0.69285 1.00000
O8 O 0.05455 0.10566 0.60744 1.00000
O9 O 0.92361 0.95839 0.10297 1.00000
O10 O 0.68778 0.08824 0.47970 1.00000
O11 O 0.99203 0.84937 0.30217 1.00000
O12 O 0.10566 0.05455 0.39256 1.00000
O13 O 0.39038 0.75327 0.64302 1.00000
O14 O 0.45477 0.33728 0.30715 1.00000
O15 O 0.40274 0.18304 0.15587 1.00000
O16 O 0.81569 0.00132 0.43239 1.00000
O17 O 0.55507 0.05262 0.28842 1.00000
O18 O 0.71478 0.08550 0.74104 1.00000
O19 O 0.95839 0.92361 0.89703 1.00000
O20 O 0.18304 0.40274 0.84413 1.00000
O21 O 0.75327 0.39038 0.35698 1.00000
O22 O 0.56260 0.33523 0.56764 1.00000
O23 O 0.84937 0.99203 0.69783 1.00000
O24 O 0.46442 0.51632 0.06604 1.00000
O25 O 0.08824 0.68778 0.52030 1.00000
O26 O 0.08550 0.71478 0.25896 1.00000
O27 O 0.91453 0.74562 0.06964 1.00000
O28 O 0.74562 0.91453 0.93036 1.00000
O29 O 0.05262 0.55507 0.71158 1.00000
O30 O 0.54759 0.58515 0.40673 1.00000
