LiSi3H27C9N2
Alexandria ALEXAlex-ID: agm005278944 · Space group: P-1 (#2)
Basic Information
Formula
LiSi3H27C9N2
Alex-ID
agm005278944
Elements
5
Sites
168
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,791.37
ų
Cell a
9.0802
Å
Cell b
9.9007
Å
Cell c
22.7206
Å
α angle
85.67
°
β angle
80.35
°
γ angle
115.56
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiSi3H27C9N2
Li
4.00 · 2.4%
Si
12.00 · 7.1%
H
108.00 · 64.3%
C
36.00 · 21.4%
N
8.00 · 4.8%
Energy & Stability
Energy above hull
0.1142
eV/atom
Formation energy
-0.3352
eV/atom
Corrected total energy
-874.6112
eV
Raw total energy
-874.6112
eV
Electronic Structure
Indirect band gap
2.9438
eV
Direct band gap
2.9454
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2301
μB
Additional Information
Prototype ID
AB2C3D9E27_0_spg2
Decomposition
SiC H4C LiH LiSi2N3 C
Computed at
2024-10-19 13:06:02
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: agm005278944).
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 agm005278944
data_agm005278944
_cell_length_a 9.08018
_cell_length_b 9.90074
_cell_length_c 22.72062
_cell_angle_alpha 85.66914
_cell_angle_beta 80.35461
_cell_angle_gamma 115.56085
_cell_volume 1791.36971
_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
Li1 Li 0.89299 0.97113 0.97507 1.00000
Li2 Li 0.10701 0.02887 0.02493 1.00000
Li3 Li 0.02309 0.39644 0.49428 1.00000
Li4 Li 0.97691 0.60356 0.50572 1.00000
Si1 Si 0.31240 0.24127 0.90839 1.00000
Si2 Si 0.68760 0.75873 0.09161 1.00000
Si3 Si 0.95890 0.00018 0.84284 1.00000
Si4 Si 0.04110 0.99982 0.15716 1.00000
Si5 Si 0.11507 0.80865 0.89874 1.00000
Si6 Si 0.88493 0.19135 0.10126 1.00000
Si7 Si 0.29644 0.76238 0.40946 1.00000
Si8 Si 0.70356 0.23762 0.59054 1.00000
Si9 Si 0.91648 0.45632 0.35968 1.00000
Si10 Si 0.08352 0.54368 0.64032 1.00000
Si11 Si 0.20069 0.37193 0.37999 1.00000
Si12 Si 0.79931 0.62807 0.62001 1.00000
H1 H 0.45135 0.20513 0.99144 1.00000
H2 H 0.54865 0.79487 0.00856 1.00000
H3 H 0.51290 0.39973 0.96822 1.00000
H4 H 0.48710 0.60027 0.03178 1.00000
H5 H 0.31599 0.28708 0.01701 1.00000
H6 H 0.68401 0.71292 0.98299 1.00000
H7 H 0.23215 0.40329 0.84091 1.00000
H8 H 0.76785 0.59671 0.15909 1.00000
H9 H 0.20124 0.43261 0.91711 1.00000
H10 H 0.79876 0.56739 0.08289 1.00000
H11 H 0.40633 0.51746 0.87022 1.00000
H12 H 0.59367 0.48254 0.12978 1.00000
H13 H 0.51192 0.14371 0.86321 1.00000
H14 H 0.48808 0.85629 0.13679 1.00000
H15 H 0.43664 0.20892 0.80547 1.00000
H16 H 0.56336 0.79108 0.19453 1.00000
H17 H 0.59153 0.34114 0.83804 1.00000
H18 H 0.40847 0.65886 0.16196 1.00000
H19 H 0.72818 0.02598 0.91377 1.00000
H20 H 0.27182 0.97402 0.08623 1.00000
H21 H 0.91045 0.20506 0.88963 1.00000
H22 H 0.08955 0.79494 0.11037 1.00000
H23 H 0.77596 0.12550 0.84031 1.00000
H24 H 0.22404 0.87450 0.15969 1.00000
H25 H 0.04342 0.14641 0.73921 1.00000
H26 H 0.95658 0.85359 0.26079 1.00000
H27 H 0.20154 0.23670 0.77925 1.00000
H28 H 0.79846 0.76330 0.22075 1.00000
H29 H 0.18451 0.07108 0.74952 1.00000
H30 H 0.81549 0.92892 0.25048 1.00000
H31 H 0.74913 0.85169 0.78681 1.00000
H32 H 0.25087 0.14831 0.21319 1.00000
H33 H 0.87025 0.75650 0.79920 1.00000
H34 H 0.12975 0.24350 0.20080 1.00000
H35 H 0.70885 0.74443 0.85902 1.00000
H36 H 0.29115 0.25557 0.14098 1.00000
H37 H 0.35051 0.93095 0.95165 1.00000
H38 H 0.64949 0.06905 0.04835 1.00000
H39 H 0.16353 0.79838 0.00398 1.00000
H40 H 0.83647 0.20162 0.99602 1.00000
H41 H 0.28257 0.73213 0.95569 1.00000
H42 H 0.71743 0.26787 0.04431 1.00000
H43 H 0.36118 0.93178 0.80970 1.00000
H44 H 0.63882 0.06822 0.19030 1.00000
H45 H 0.28768 0.73175 0.82510 1.00000
H46 H 0.71232 0.26825 0.17490 1.00000
H47 H 0.17913 0.80789 0.78653 1.00000
H48 H 0.82087 0.19211 0.21347 1.00000
H49 H 0.85515 0.59201 0.96284 1.00000
H50 H 0.14485 0.40799 0.03716 1.00000
H51 H 0.84836 0.59236 0.88510 1.00000
H52 H 0.15164 0.40764 0.11490 1.00000
H53 H 0.97868 0.52783 0.91516 1.00000
H54 H 0.02132 0.47217 0.08484 1.00000
H55 H 0.55987 0.72508 0.39425 1.00000
H56 H 0.44013 0.27492 0.60575 1.00000
H57 H 0.59995 0.90760 0.41152 1.00000
H58 H 0.40005 0.09240 0.58848 1.00000
H59 H 0.49756 0.74630 0.46968 1.00000
H60 H 0.50244 0.25370 0.53032 1.00000
H61 H 0.13587 0.90512 0.44697 1.00000
H62 H 0.86413 0.09488 0.55303 1.00000
H63 H 0.20878 0.84481 0.50728 1.00000
H64 H 0.79122 0.15519 0.49272 1.00000
H65 H 0.34818 0.00209 0.45165 1.00000
H66 H 0.65182 0.99791 0.54835 1.00000
H67 H 0.21878 0.85446 0.31861 1.00000
H68 H 0.78122 0.14554 0.68139 1.00000
H69 H 0.43477 0.96226 0.31748 1.00000
H70 H 0.56523 0.03774 0.68252 1.00000
H71 H 0.36222 0.78059 0.29561 1.00000
H72 H 0.63778 0.21941 0.70439 1.00000
H73 H 0.66704 0.22525 0.42111 1.00000
H74 H 0.33296 0.77475 0.57889 1.00000
H75 H 0.64077 0.26708 0.34727 1.00000
H76 H 0.35923 0.73292 0.65273 1.00000
H77 H 0.76470 0.17390 0.35826 1.00000
H78 H 0.23530 0.82610 0.64174 1.00000
H79 H 0.92913 0.70660 0.38120 1.00000
H80 H 0.07087 0.29340 0.61880 1.00000
H81 H 0.74211 0.58959 0.35900 1.00000
H82 H 0.25789 0.41041 0.64100 1.00000
H83 H 0.76291 0.55167 0.43371 1.00000
H84 H 0.23709 0.44833 0.56629 1.00000
H85 H 0.10859 0.62623 0.26280 1.00000
H86 H 0.89141 0.37377 0.73720 1.00000
H87 H 0.04796 0.43271 0.25683 1.00000
H88 H 0.95204 0.56729 0.74317 1.00000
H89 H 0.90547 0.50892 0.25181 1.00000
H90 H 0.09453 0.49108 0.74819 1.00000
H91 H 0.46113 0.42036 0.30695 1.00000
H92 H 0.53887 0.57964 0.69305 1.00000
H93 H 0.34737 0.49956 0.27314 1.00000
H94 H 0.65263 0.50044 0.72686 1.00000
H95 H 0.47051 0.59577 0.32361 1.00000
H96 H 0.52949 0.40423 0.67639 1.00000
H97 H 0.15868 0.12666 0.34929 1.00000
H98 H 0.84132 0.87334 0.65071 1.00000
H99 H 0.96867 0.10537 0.39508 1.00000
H100 H 0.03133 0.89463 0.60492 1.00000
H101 H 0.02982 0.18954 0.31742 1.00000
H102 H 0.97018 0.81046 0.68258 1.00000
H103 H 0.18134 0.26055 0.48751 1.00000
H104 H 0.81866 0.73945 0.51249 1.00000
H105 H 0.35954 0.28103 0.43620 1.00000
H106 H 0.64046 0.71897 0.56380 1.00000
H107 H 0.35776 0.44355 0.46337 1.00000
H108 H 0.64224 0.55645 0.53663 1.00000
C1 C 0.40517 0.28621 0.97776 1.00000
C2 C 0.59483 0.71379 0.02224 1.00000
C3 C 0.28542 0.41418 0.88135 1.00000
C4 C 0.71458 0.58582 0.11865 1.00000
C5 C 0.47731 0.23195 0.84808 1.00000
C6 C 0.52269 0.76805 0.15192 1.00000
C7 C 0.83327 0.09799 0.87545 1.00000
C8 C 0.16673 0.90201 0.12455 1.00000
C9 C 0.11226 0.12569 0.77149 1.00000
C10 C 0.88774 0.87431 0.22851 1.00000
C11 C 0.80874 0.82065 0.82029 1.00000
C12 C 0.19126 0.17935 0.17971 1.00000
C13 C 0.23984 0.82053 0.95805 1.00000
C14 C 0.76016 0.17947 0.04195 1.00000
C15 C 0.24805 0.82229 0.82292 1.00000
C16 C 0.75195 0.17771 0.17708 1.00000
C17 C 0.93123 0.61307 0.91697 1.00000
C18 C 0.06877 0.38693 0.08303 1.00000
C19 C 0.50760 0.78694 0.42203 1.00000
C20 C 0.49240 0.21306 0.57797 1.00000
C21 C 0.24094 0.88879 0.45842 1.00000
C22 C 0.75906 0.11121 0.54158 1.00000
C23 C 0.33034 0.84662 0.32771 1.00000
C24 C 0.66966 0.15338 0.67229 1.00000
C25 C 0.73134 0.26204 0.37304 1.00000
C26 C 0.26866 0.73796 0.62696 1.00000
C27 C 0.83173 0.58932 0.38614 1.00000
C28 C 0.16827 0.41068 0.61386 1.00000
C29 C 0.00342 0.51152 0.27513 1.00000
C30 C 0.99658 0.48848 0.72487 1.00000
C31 C 0.38700 0.48330 0.31515 1.00000
C32 C 0.61300 0.51670 0.68485 1.00000
C33 C 0.07615 0.18131 0.35854 1.00000
C34 C 0.92385 0.81869 0.64146 1.00000
C35 C 0.28046 0.33764 0.44846 1.00000
C36 C 0.71954 0.66236 0.55154 1.00000
N1 N 0.12987 0.07535 0.93567 1.00000
N2 N 0.87013 0.92465 0.06433 1.00000
N3 N 0.04867 0.95361 0.89946 1.00000
N4 N 0.95133 0.04639 0.10054 1.00000
N5 N 0.12992 0.58477 0.43616 1.00000
N6 N 0.87008 0.41523 0.56384 1.00000
N7 N 0.06933 0.45839 0.39982 1.00000
N8 N 0.93067 0.54161 0.60018 1.00000
