SmH6C2SNO9
Alexandria ALEXAlex-ID: agm006340403 · Space group: P2_1/c (#14)
Basic Information
Formula
SmH6C2SNO9
Alex-ID
agm006340403
Elements
6
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
819.56
ų
Cell a
6.6960
Å
Cell b
8.7808
Å
Cell c
15.0260
Å
α angle
90.00
°
β angle
111.93
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SmH6C2SNO9
Sm
4.00 · 5.0%
H
24.00 · 30.0%
C
8.00 · 10.0%
S
4.00 · 5.0%
N
4.00 · 5.0%
O
36.00 · 45.0%
Energy & Stability
Energy above hull
0.0161
eV/atom
Formation energy
-1.7939
eV/atom
Corrected total energy
-540.7658
eV
Raw total energy
-512.8295
eV
Electronic Structure
Indirect band gap
3.1724
eV
Direct band gap
3.1724
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E6F9_1_spg14
Decomposition
H5CNO3 CS14 SmHCO4 Sm2(SO4)3 H2O CO2
Computed at
2025-03-11 09:55:21
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: agm006340403).
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 agm006340403
data_agm006340403
_cell_length_a 6.69603
_cell_length_b 8.78078
_cell_length_c 15.02603
_cell_angle_alpha 90.00000
_cell_angle_beta 111.92799
_cell_angle_gamma 90.00000
_cell_volume 819.55921
_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 0.16514 0.25855 0.41257 1.00000
Sm2 Sm 0.16514 0.24145 0.91257 1.00000
Sm3 Sm 0.83486 0.74145 0.58743 1.00000
Sm4 Sm 0.83486 0.75855 0.08743 1.00000
H1 H 0.56864 0.32039 0.66215 1.00000
H2 H 0.56864 0.17961 0.16215 1.00000
H3 H 0.43136 0.67961 0.33785 1.00000
H4 H 0.43136 0.82039 0.83785 1.00000
H5 H 0.36993 0.43525 0.66919 1.00000
H6 H 0.36993 0.06475 0.16919 1.00000
H7 H 0.63007 0.56475 0.33081 1.00000
H8 H 0.63007 0.93525 0.83081 1.00000
H9 H 0.58014 0.38750 0.76824 1.00000
H10 H 0.58014 0.11250 0.26824 1.00000
H11 H 0.41986 0.61250 0.23176 1.00000
H12 H 0.41986 0.88750 0.73176 1.00000
H13 H 0.23066 0.03632 0.58066 1.00000
H14 H 0.23066 0.46368 0.08066 1.00000
H15 H 0.76934 0.96368 0.41934 1.00000
H16 H 0.76934 0.53632 0.91934 1.00000
H17 H 0.46310 0.04351 0.57846 1.00000
H18 H 0.46310 0.45649 0.07846 1.00000
H19 H 0.53690 0.95649 0.42154 1.00000
H20 H 0.53690 0.54351 0.92154 1.00000
H21 H 0.39202 0.25748 0.71458 1.00000
H22 H 0.39202 0.24252 0.21458 1.00000
H23 H 0.60798 0.74252 0.28542 1.00000
H24 H 0.60798 0.75748 0.78542 1.00000
C1 C 0.91933 0.95809 0.28391 1.00000
C2 C 0.91933 0.54191 0.78391 1.00000
C3 C 0.08067 0.04191 0.71609 1.00000
C4 C 0.08067 0.45809 0.21609 1.00000
C5 C 0.13571 0.96716 0.27067 1.00000
C6 C 0.13571 0.53284 0.77067 1.00000
C7 C 0.86429 0.03284 0.72933 1.00000
C8 C 0.86429 0.46716 0.22933 1.00000
S1 S 0.75237 0.33787 0.52098 1.00000
S2 S 0.75237 0.16213 0.02098 1.00000
S3 S 0.24763 0.66213 0.47902 1.00000
S4 S 0.24763 0.83787 0.97902 1.00000
N1 N 0.47592 0.34909 0.70260 1.00000
N2 N 0.47592 0.15091 0.20260 1.00000
N3 N 0.52408 0.65091 0.29740 1.00000
N4 N 0.52408 0.84909 0.79740 1.00000
O1 O 0.93041 0.26585 0.49909 1.00000
O2 O 0.93041 0.23415 0.99909 1.00000
O3 O 0.06959 0.73415 0.50091 1.00000
O4 O 0.06959 0.76585 0.00091 1.00000
O5 O 0.54411 0.27504 0.45337 1.00000
O6 O 0.54411 0.22496 0.95337 1.00000
O7 O 0.45589 0.72496 0.54663 1.00000
O8 O 0.45589 0.77504 0.04663 1.00000
O9 O 0.28097 0.04751 0.33148 1.00000
O10 O 0.28097 0.45249 0.83148 1.00000
O11 O 0.71903 0.95249 0.66852 1.00000
O12 O 0.71903 0.54751 0.16852 1.00000
O13 O 0.31958 0.09072 0.55074 1.00000
O14 O 0.31958 0.40928 0.05074 1.00000
O15 O 0.68042 0.90928 0.44926 1.00000
O16 O 0.68042 0.59072 0.94926 1.00000
O17 O 0.89473 0.04728 0.34621 1.00000
O18 O 0.89473 0.45272 0.84621 1.00000
O19 O 0.10527 0.95272 0.65379 1.00000
O20 O 0.10527 0.54728 0.15379 1.00000
O21 O 0.21920 0.36518 0.26806 1.00000
O22 O 0.21920 0.13482 0.76806 1.00000
O23 O 0.78080 0.63482 0.73194 1.00000
O24 O 0.78080 0.86518 0.23194 1.00000
O25 O 0.24543 0.49358 0.49529 1.00000
O26 O 0.24543 0.00642 0.99529 1.00000
O27 O 0.75457 0.50642 0.50471 1.00000
O28 O 0.75457 0.99358 0.00471 1.00000
O29 O 0.84876 0.39658 0.29987 1.00000
O30 O 0.84876 0.10342 0.79987 1.00000
O31 O 0.15124 0.60342 0.70013 1.00000
O32 O 0.15124 0.89658 0.20013 1.00000
O33 O 0.78109 0.30666 0.62152 1.00000
O34 O 0.78109 0.19334 0.12152 1.00000
O35 O 0.21891 0.69334 0.37848 1.00000
O36 O 0.21891 0.80666 0.87848 1.00000
