Si4SbH38C14Cl
Alexandria ALEXAlex-ID: agm005222709 · Space group: P2_1/c (#14)
Basic Information
Formula
Si4SbH38C14Cl
Alex-ID
agm005222709
Elements
5
Sites
232
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,737.96
ų
Cell a
12.2046
Å
Cell b
13.0429
Å
Cell c
18.3797
Å
α angle
90.00
°
β angle
110.64
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Si4SbH38C14Cl
Si
16.00 · 6.9%
Sb
4.00 · 1.7%
H
152.00 · 65.5%
C
56.00 · 24.1%
Cl
4.00 · 1.7%
Energy & Stability
Energy above hull
0.0535
eV/atom
Formation energy
-0.3180
eV/atom
Corrected total energy
-1,191.0333
eV
Raw total energy
-1,191.0333
eV
Electronic Structure
Indirect band gap
3.5020
eV
Direct band gap
3.5061
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D14E38_2_spg14
Decomposition
SiC H4C SiCl4 C Sb
Computed at
2024-10-05 16:04:22
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: agm005222709).
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 agm005222709
data_agm005222709
_cell_length_a 12.20459
_cell_length_b 13.04288
_cell_length_c 18.37965
_cell_angle_alpha 90.00000
_cell_angle_beta 110.63846
_cell_angle_gamma 90.00000
_cell_volume 2737.96206
_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
Si1 Si 0.36918 0.25211 0.54449 1.00000
Si2 Si 0.36918 0.24789 0.04449 1.00000
Si3 Si 0.63082 0.74789 0.45551 1.00000
Si4 Si 0.63082 0.75211 0.95551 1.00000
Si5 Si 0.46639 0.14067 0.71211 1.00000
Si6 Si 0.46639 0.35933 0.21211 1.00000
Si7 Si 0.53361 0.85933 0.28789 1.00000
Si8 Si 0.53361 0.64067 0.78789 1.00000
Si9 Si 0.06875 0.36110 0.68313 1.00000
Si10 Si 0.06875 0.13890 0.18313 1.00000
Si11 Si 0.93125 0.63890 0.31687 1.00000
Si12 Si 0.93125 0.86110 0.81687 1.00000
Si13 Si 0.90299 0.23649 0.53172 1.00000
Si14 Si 0.90299 0.26351 0.03172 1.00000
Si15 Si 0.09701 0.76351 0.46828 1.00000
Si16 Si 0.09701 0.73649 0.96828 1.00000
Sb1 Sb 0.17100 0.14388 0.60569 1.00000
Sb2 Sb 0.17100 0.35612 0.10569 1.00000
Sb3 Sb 0.82900 0.85612 0.39431 1.00000
Sb4 Sb 0.82900 0.64388 0.89431 1.00000
H1 H 0.33622 0.29111 0.66639 1.00000
H2 H 0.33622 0.20889 0.16639 1.00000
H3 H 0.66378 0.70889 0.33361 1.00000
H4 H 0.66378 0.79111 0.83361 1.00000
H5 H 0.42895 0.15878 0.44698 1.00000
H6 H 0.42895 0.34122 0.94698 1.00000
H7 H 0.57105 0.84122 0.55302 1.00000
H8 H 0.57105 0.65878 0.05302 1.00000
H9 H 0.35255 0.07524 0.48846 1.00000
H10 H 0.35255 0.42476 0.98846 1.00000
H11 H 0.64745 0.92476 0.51154 1.00000
H12 H 0.64745 0.57524 0.01154 1.00000
H13 H 0.50187 0.10476 0.54033 1.00000
H14 H 0.50187 0.39524 0.04033 1.00000
H15 H 0.49813 0.89524 0.45967 1.00000
H16 H 0.49813 0.60476 0.95967 1.00000
H17 H 0.56603 0.33857 0.60358 1.00000
H18 H 0.56603 0.16143 0.10358 1.00000
H19 H 0.43397 0.66143 0.39642 1.00000
H20 H 0.43397 0.83857 0.89642 1.00000
H21 H 0.44923 0.42714 0.58688 1.00000
H22 H 0.44923 0.07286 0.08688 1.00000
H23 H 0.55077 0.57286 0.41312 1.00000
H24 H 0.55077 0.92714 0.91312 1.00000
H25 H 0.48787 0.38305 0.50782 1.00000
H26 H 0.48787 0.11695 0.00782 1.00000
H27 H 0.51213 0.61695 0.49218 1.00000
H28 H 0.51213 0.88305 0.99218 1.00000
H29 H 0.25031 0.31935 0.41453 1.00000
H30 H 0.25031 0.18065 0.91453 1.00000
H31 H 0.74969 0.68065 0.58547 1.00000
H32 H 0.74969 0.81935 0.08547 1.00000
H33 H 0.19778 0.37074 0.48516 1.00000
H34 H 0.19778 0.12926 0.98516 1.00000
H35 H 0.80222 0.62926 0.51484 1.00000
H36 H 0.80222 0.87074 0.01484 1.00000
H37 H 0.15899 0.24416 0.44926 1.00000
H38 H 0.15899 0.25584 0.94926 1.00000
H39 H 0.84101 0.75584 0.55074 1.00000
H40 H 0.84101 0.74416 0.05074 1.00000
H41 H 0.39182 0.14253 0.82342 1.00000
H42 H 0.39182 0.35747 0.32342 1.00000
H43 H 0.60818 0.85747 0.17658 1.00000
H44 H 0.60818 0.64253 0.67658 1.00000
H45 H 0.48668 0.24853 0.82860 1.00000
H46 H 0.48668 0.25147 0.32860 1.00000
H47 H 0.51332 0.75147 0.17140 1.00000
H48 H 0.51332 0.74853 0.67140 1.00000
H49 H 0.54618 0.12410 0.85566 1.00000
H50 H 0.54618 0.37590 0.35566 1.00000
H51 H 0.45382 0.87590 0.14434 1.00000
H52 H 0.45382 0.62410 0.64434 1.00000
H53 H 0.63696 0.25745 0.72793 1.00000
H54 H 0.63696 0.24255 0.22793 1.00000
H55 H 0.36304 0.74255 0.27207 1.00000
H56 H 0.36304 0.75745 0.77207 1.00000
H57 H 0.62855 0.16299 0.65634 1.00000
H58 H 0.62855 0.33701 0.15634 1.00000
H59 H 0.37145 0.83701 0.34366 1.00000
H60 H 0.37145 0.66299 0.84366 1.00000
H61 H 0.68229 0.12998 0.75623 1.00000
H62 H 0.68229 0.37002 0.25623 1.00000
H63 H 0.31771 0.87002 0.24377 1.00000
H64 H 0.31771 0.62998 0.74377 1.00000
H65 H 0.51587 0.95543 0.73197 1.00000
H66 H 0.51587 0.54457 0.23197 1.00000
H67 H 0.48413 0.04457 0.26803 1.00000
H68 H 0.48413 0.45543 0.76803 1.00000
H69 H 0.44138 0.98019 0.63175 1.00000
H70 H 0.44138 0.51981 0.13175 1.00000
H71 H 0.55862 0.01981 0.36825 1.00000
H72 H 0.55862 0.48019 0.86825 1.00000
H73 H 0.36175 0.97160 0.69637 1.00000
H74 H 0.36175 0.52840 0.19637 1.00000
H75 H 0.63825 0.02840 0.30363 1.00000
H76 H 0.63825 0.47160 0.80363 1.00000
H77 H 0.08774 0.32844 0.55747 1.00000
H78 H 0.08774 0.17156 0.05747 1.00000
H79 H 0.91226 0.67156 0.44253 1.00000
H80 H 0.91226 0.82844 0.94253 1.00000
H81 H 0.21841 0.41993 0.80527 1.00000
H82 H 0.21841 0.08007 0.30527 1.00000
H83 H 0.78159 0.58007 0.19473 1.00000
H84 H 0.78159 0.91993 0.69473 1.00000
H85 H 0.28180 0.41012 0.73259 1.00000
H86 H 0.28180 0.08988 0.23259 1.00000
H87 H 0.71820 0.58988 0.26741 1.00000
H88 H 0.71820 0.91012 0.76741 1.00000
H89 H 0.25939 0.29761 0.78068 1.00000
H90 H 0.25939 0.20239 0.28068 1.00000
H91 H 0.74061 0.70239 0.21932 1.00000
H92 H 0.74061 0.79761 0.71932 1.00000
H93 H 0.97760 0.36608 0.78390 1.00000
H94 H 0.97760 0.13392 0.28390 1.00000
H95 H 0.02240 0.63392 0.21610 1.00000
H96 H 0.02240 0.86608 0.71610 1.00000
H97 H 0.99897 0.23687 0.76053 1.00000
H98 H 0.99897 0.26313 0.26053 1.00000
H99 H 0.00103 0.76313 0.23947 1.00000
H100 H 0.00103 0.73687 0.73947 1.00000
H101 H 0.87879 0.30957 0.69861 1.00000
H102 H 0.87879 0.19043 0.19861 1.00000
H103 H 0.12121 0.69043 0.30139 1.00000
H104 H 0.12121 0.80957 0.80139 1.00000
H105 H 0.93481 0.50180 0.60649 1.00000
H106 H 0.93481 0.99820 0.10649 1.00000
H107 H 0.06519 0.49820 0.39351 1.00000
H108 H 0.06519 0.00180 0.89351 1.00000
H109 H 0.08299 0.52552 0.61682 1.00000
H110 H 0.08299 0.97448 0.11682 1.00000
H111 H 0.91701 0.47448 0.38318 1.00000
H112 H 0.91701 0.02552 0.88318 1.00000
H113 H 0.03468 0.54720 0.69616 1.00000
H114 H 0.03468 0.95280 0.19616 1.00000
H115 H 0.96532 0.45280 0.30384 1.00000
H116 H 0.96532 0.04720 0.80384 1.00000
H117 H 0.81364 0.17324 0.39566 1.00000
H118 H 0.81364 0.32676 0.89566 1.00000
H119 H 0.18636 0.82676 0.60434 1.00000
H120 H 0.18636 0.67324 0.10434 1.00000
H121 H 0.96040 0.13064 0.43593 1.00000
H122 H 0.96040 0.36936 0.93593 1.00000
H123 H 0.03960 0.86936 0.56407 1.00000
H124 H 0.03960 0.63064 0.06407 1.00000
H125 H 0.92963 0.25940 0.40323 1.00000
H126 H 0.92963 0.24060 0.90323 1.00000
H127 H 0.07037 0.74060 0.59677 1.00000
H128 H 0.07037 0.75940 0.09677 1.00000
H129 H 0.81605 0.40936 0.48586 1.00000
H130 H 0.81605 0.09064 0.98586 1.00000
H131 H 0.18395 0.59064 0.51414 1.00000
H132 H 0.18395 0.90936 0.01414 1.00000
H133 H 0.78175 0.37122 0.56821 1.00000
H134 H 0.78175 0.12878 0.06821 1.00000
H135 H 0.21825 0.62878 0.43179 1.00000
H136 H 0.21825 0.87122 0.93179 1.00000
H137 H 0.70649 0.31541 0.47601 1.00000
H138 H 0.70649 0.18459 0.97601 1.00000
H139 H 0.29351 0.68459 0.52399 1.00000
H140 H 0.29351 0.81541 0.02399 1.00000
H141 H 0.76343 0.10177 0.53829 1.00000
H142 H 0.76343 0.39823 0.03829 1.00000
H143 H 0.23657 0.89823 0.46171 1.00000
H144 H 0.23657 0.60177 0.96171 1.00000
H145 H 0.84867 0.14258 0.63396 1.00000
H146 H 0.84867 0.35742 0.13396 1.00000
H147 H 0.15133 0.85742 0.36604 1.00000
H148 H 0.15133 0.64258 0.86604 1.00000
H149 H 0.90904 0.05692 0.58314 1.00000
H150 H 0.90904 0.44308 0.08314 1.00000
H151 H 0.09096 0.94308 0.41686 1.00000
H152 H 0.09096 0.55692 0.91686 1.00000
C1 C 0.34438 0.21799 0.63863 1.00000
C2 C 0.34438 0.28201 0.13863 1.00000
C3 C 0.65562 0.78201 0.36137 1.00000
C4 C 0.65562 0.71799 0.86137 1.00000
C5 C 0.41830 0.13686 0.50193 1.00000
C6 C 0.41830 0.36314 0.00193 1.00000
C7 C 0.58170 0.86314 0.49807 1.00000
C8 C 0.58170 0.63686 0.99807 1.00000
C9 C 0.47889 0.35964 0.56299 1.00000
C10 C 0.47889 0.14036 0.06299 1.00000
C11 C 0.52111 0.64036 0.43701 1.00000
C12 C 0.52111 0.85964 0.93701 1.00000
C13 C 0.23083 0.30039 0.46710 1.00000
C14 C 0.23083 0.19961 0.96710 1.00000
C15 C 0.76917 0.69961 0.53290 1.00000
C16 C 0.76917 0.80039 0.03290 1.00000
C17 C 0.47226 0.16653 0.81440 1.00000
C18 C 0.47226 0.33347 0.31440 1.00000
C19 C 0.52774 0.83347 0.18560 1.00000
C20 C 0.52774 0.66653 0.68560 1.00000
C21 C 0.61658 0.17655 0.71202 1.00000
C22 C 0.61658 0.32345 0.21202 1.00000
C23 C 0.38342 0.82345 0.28798 1.00000
C24 C 0.38342 0.67655 0.78798 1.00000
C25 C 0.44344 0.99906 0.69053 1.00000
C26 C 0.44344 0.50094 0.19053 1.00000
C27 C 0.55656 0.00094 0.30947 1.00000
C28 C 0.55656 0.49906 0.80947 1.00000
C29 C 0.05687 0.27858 0.59506 1.00000
C30 C 0.05687 0.22142 0.09506 1.00000
C31 C 0.94313 0.72142 0.40494 1.00000
C32 C 0.94313 0.77858 0.90494 1.00000
C33 C 0.22182 0.37203 0.75676 1.00000
C34 C 0.22182 0.12797 0.25676 1.00000
C35 C 0.77818 0.62797 0.24324 1.00000
C36 C 0.77818 0.87203 0.74324 1.00000
C37 C 0.97156 0.31344 0.73587 1.00000
C38 C 0.97156 0.18656 0.23587 1.00000
C39 C 0.02844 0.68656 0.26413 1.00000
C40 C 0.02844 0.81344 0.76413 1.00000
C41 C 0.02563 0.49604 0.64677 1.00000
C42 C 0.02563 0.00396 0.14677 1.00000
C43 C 0.97437 0.50396 0.35323 1.00000
C44 C 0.97437 0.99604 0.85323 1.00000
C45 C 0.90247 0.19639 0.43288 1.00000
C46 C 0.90247 0.30361 0.93288 1.00000
C47 C 0.09753 0.80361 0.56712 1.00000
C48 C 0.09753 0.69639 0.06712 1.00000
C49 C 0.79235 0.34348 0.51466 1.00000
C50 C 0.79235 0.15652 0.01466 1.00000
C51 C 0.20765 0.65652 0.48534 1.00000
C52 C 0.20765 0.84348 0.98534 1.00000
C53 C 0.85202 0.12427 0.57645 1.00000
C54 C 0.85202 0.37573 0.07645 1.00000
C55 C 0.14798 0.87573 0.42355 1.00000
C56 C 0.14798 0.62427 0.92355 1.00000
Cl1 Cl 0.16939 0.08515 0.73097 1.00000
Cl2 Cl 0.16939 0.41485 0.23097 1.00000
Cl3 Cl 0.83061 0.91485 0.26903 1.00000
Cl4 Cl 0.83061 0.58515 0.76903 1.00000
