Sb2H18C3(IN)9
Alexandria ALEXAlex-ID: agm005227524 · Space group: Cmcm (#63)
Basic Information
Formula
Sb2H18C3(IN)9
Alex-ID
agm005227524
Elements
5
Sites
82
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
1,750.50
ų
Cell a
9.5713
Å
Cell b
9.5713
Å
Cell c
21.8785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.15
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sb2H18C3(IN)9
Sb
4.00 · 4.9%
H
36.00 · 43.9%
C
6.00 · 7.3%
I
18.00 · 22.0%
N
18.00 · 22.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4975
eV/atom
Corrected total energy
-400.3074
eV
Raw total energy
-400.3074
eV
Electronic Structure
Indirect band gap
2.4026
eV
Direct band gap
2.4780
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C9D9E18_2_spg63
Decomposition
Sb2H18C3(IN)9
Computed at
2023-04-29 16:50:53.817945
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: agm005227524).
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 agm005227524
data_agm005227524
_cell_length_a 9.57134
_cell_length_b 9.57134
_cell_length_c 21.87848
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.14734
_cell_volume 1750.49695
_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
Sb1 Sb 0.72230 0.27770 0.34492 1.00000
Sb2 Sb 0.27770 0.72230 0.65508 1.00000
Sb3 Sb 0.72230 0.27770 0.15508 1.00000
Sb4 Sb 0.27770 0.72230 0.84492 1.00000
H1 H 0.63763 0.18332 0.58473 1.00000
H2 H 0.18332 0.63763 0.41527 1.00000
H3 H 0.63763 0.18332 0.91527 1.00000
H4 H 0.18332 0.63763 0.08473 1.00000
H5 H 0.36237 0.81668 0.41527 1.00000
H6 H 0.81668 0.36237 0.58473 1.00000
H7 H 0.36237 0.81668 0.08473 1.00000
H8 H 0.81668 0.36237 0.91527 1.00000
H9 H 0.63468 0.61055 0.59498 1.00000
H10 H 0.61055 0.63468 0.40502 1.00000
H11 H 0.63468 0.61055 0.90502 1.00000
H12 H 0.61055 0.63468 0.09498 1.00000
H13 H 0.36532 0.38945 0.40502 1.00000
H14 H 0.38945 0.36532 0.59498 1.00000
H15 H 0.36532 0.38945 0.09498 1.00000
H16 H 0.38945 0.36532 0.90502 1.00000
H17 H 0.81474 0.60899 0.59032 1.00000
H18 H 0.60899 0.81474 0.40968 1.00000
H19 H 0.81474 0.60899 0.90968 1.00000
H20 H 0.60899 0.81474 0.09032 1.00000
H21 H 0.18526 0.39101 0.40968 1.00000
H22 H 0.39101 0.18526 0.59032 1.00000
H23 H 0.18526 0.39101 0.09032 1.00000
H24 H 0.39101 0.18526 0.90968 1.00000
H25 H 0.26107 0.91812 0.25000 1.00000
H26 H 0.91812 0.26107 0.75000 1.00000
H27 H 0.73893 0.08188 0.75000 1.00000
H28 H 0.08188 0.73893 0.25000 1.00000
H29 H 0.07838 0.16651 0.25000 1.00000
H30 H 0.16651 0.07838 0.75000 1.00000
H31 H 0.92162 0.83349 0.75000 1.00000
H32 H 0.83349 0.92162 0.25000 1.00000
H33 H 0.25890 0.16483 0.25000 1.00000
H34 H 0.16483 0.25890 0.75000 1.00000
H35 H 0.74110 0.83517 0.75000 1.00000
H36 H 0.83517 0.74110 0.25000 1.00000
C1 C 0.61419 0.38581 0.59126 1.00000
C2 C 0.38581 0.61419 0.40874 1.00000
C3 C 0.61419 0.38581 0.90874 1.00000
C4 C 0.38581 0.61419 0.09126 1.00000
C5 C 0.05816 0.94184 0.25000 1.00000
C6 C 0.94184 0.05816 0.75000 1.00000
I1 I 0.57654 0.98158 0.25000 1.00000
I2 I 0.98158 0.57654 0.75000 1.00000
I3 I 0.42346 0.01842 0.75000 1.00000
I4 I 0.01842 0.42346 0.25000 1.00000
I5 I 0.87151 0.12849 0.41721 1.00000
I6 I 0.12849 0.87151 0.58279 1.00000
I7 I 0.87151 0.12849 0.08279 1.00000
I8 I 0.12849 0.87151 0.91721 1.00000
I9 I 0.57223 0.42777 0.25000 1.00000
I10 I 0.42777 0.57223 0.75000 1.00000
I11 I 0.86653 0.57370 0.41649 1.00000
I12 I 0.57370 0.86653 0.58351 1.00000
I13 I 0.86653 0.57370 0.08351 1.00000
I14 I 0.57370 0.86653 0.91649 1.00000
I15 I 0.13347 0.42630 0.58351 1.00000
I16 I 0.42630 0.13347 0.41649 1.00000
I17 I 0.13347 0.42630 0.91649 1.00000
I18 I 0.42630 0.13347 0.08351 1.00000
N1 N 0.69501 0.30499 0.58759 1.00000
N2 N 0.30499 0.69501 0.41241 1.00000
N3 N 0.69501 0.30499 0.91241 1.00000
N4 N 0.30499 0.69501 0.08759 1.00000
N5 N 0.69327 0.54578 0.59356 1.00000
N6 N 0.54578 0.69327 0.40644 1.00000
N7 N 0.69327 0.54578 0.90644 1.00000
N8 N 0.54578 0.69327 0.09356 1.00000
N9 N 0.30673 0.45422 0.40644 1.00000
N10 N 0.45422 0.30673 0.59356 1.00000
N11 N 0.30673 0.45422 0.09356 1.00000
N12 N 0.45422 0.30673 0.90644 1.00000
N13 N 0.13917 0.86083 0.25000 1.00000
N14 N 0.86083 0.13917 0.75000 1.00000
N15 N 0.13713 0.10185 0.25000 1.00000
N16 N 0.10185 0.13713 0.75000 1.00000
N17 N 0.86287 0.89815 0.75000 1.00000
N18 N 0.89815 0.86287 0.25000 1.00000
