Sm3Se2ClO8
Alexandria ALEXAlex-ID: agm011662087 · Space group: Pnma (#62)
Basic Information
Formula
Sm3Se2ClO8
Alex-ID
agm011662087
Elements
4
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
973.95
ų
Cell a
5.7508
Å
Cell b
11.5698
Å
Cell c
14.6381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm3Se2ClO8
Sm
12.00 · 21.4%
Se
8.00 · 14.3%
Cl
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7827
eV/atom
Corrected total energy
-404.1163
eV
Raw total energy
-381.6430
eV
Electronic Structure
Indirect band gap
4.2115
eV
Direct band gap
4.2166
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D8_57_spg62
Decomposition
Sm3Se2ClO8
Computed at
2025-02-27 14:38:25.212068
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: agm011662087).
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 agm011662087
data_agm011662087
_cell_length_a 5.75075
_cell_length_b 11.56980
_cell_length_c 14.63809
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 973.94584
_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 0.10399 0.64845 0.75000 1.00000
Sm2 Sm 0.39601 0.14845 0.25000 1.00000
Sm3 Sm 0.89601 0.35155 0.25000 1.00000
Sm4 Sm 0.60399 0.85155 0.75000 1.00000
Sm5 Sm 0.13265 0.85918 0.93541 1.00000
Sm6 Sm 0.36735 0.35918 0.06459 1.00000
Sm7 Sm 0.86735 0.14082 0.43541 1.00000
Sm8 Sm 0.63265 0.64082 0.56459 1.00000
Sm9 Sm 0.86735 0.14082 0.06459 1.00000
Sm10 Sm 0.63265 0.64082 0.93541 1.00000
Sm11 Sm 0.13265 0.85918 0.56459 1.00000
Sm12 Sm 0.36735 0.35918 0.43541 1.00000
Se1 Se 0.13173 0.62045 0.38821 1.00000
Se2 Se 0.36827 0.12045 0.61179 1.00000
Se3 Se 0.86827 0.37955 0.88821 1.00000
Se4 Se 0.63173 0.87955 0.11179 1.00000
Se5 Se 0.86827 0.37955 0.61179 1.00000
Se6 Se 0.63173 0.87955 0.38821 1.00000
Se7 Se 0.13173 0.62045 0.11179 1.00000
Se8 Se 0.36827 0.12045 0.88821 1.00000
Cl1 Cl 0.03889 0.98111 0.75000 1.00000
Cl2 Cl 0.46111 0.48111 0.25000 1.00000
Cl3 Cl 0.96111 0.01889 0.25000 1.00000
Cl4 Cl 0.53889 0.51889 0.75000 1.00000
O1 O 0.00601 0.50919 0.86996 1.00000
O2 O 0.49399 0.00919 0.13004 1.00000
O3 O 0.99399 0.49081 0.36996 1.00000
O4 O 0.50601 0.99081 0.63004 1.00000
O5 O 0.99399 0.49081 0.13004 1.00000
O6 O 0.50601 0.99081 0.86996 1.00000
O7 O 0.00601 0.50919 0.63004 1.00000
O8 O 0.49399 0.00919 0.36996 1.00000
O9 O 0.45786 0.80762 0.46740 1.00000
O10 O 0.04214 0.30762 0.53260 1.00000
O11 O 0.54214 0.19238 0.96740 1.00000
O12 O 0.95786 0.69238 0.03260 1.00000
O13 O 0.54214 0.19238 0.53260 1.00000
O14 O 0.95786 0.69238 0.46740 1.00000
O15 O 0.45786 0.80762 0.03260 1.00000
O16 O 0.04214 0.30762 0.96740 1.00000
O17 O 0.35140 0.56603 0.45755 1.00000
O18 O 0.14860 0.06603 0.54245 1.00000
O19 O 0.64860 0.43397 0.95755 1.00000
O20 O 0.85140 0.93397 0.04245 1.00000
O21 O 0.64860 0.43397 0.54245 1.00000
O22 O 0.85140 0.93397 0.45755 1.00000
O23 O 0.35140 0.56603 0.04245 1.00000
O24 O 0.14860 0.06603 0.95755 1.00000
O25 O 0.36328 0.74207 0.84899 1.00000
O26 O 0.13672 0.24207 0.15101 1.00000
O27 O 0.63672 0.25793 0.34899 1.00000
O28 O 0.86328 0.75793 0.65101 1.00000
O29 O 0.63672 0.25793 0.15101 1.00000
O30 O 0.86328 0.75793 0.84899 1.00000
O31 O 0.36328 0.74207 0.65101 1.00000
O32 O 0.13672 0.24207 0.34899 1.00000
