KSi2H14C4N
Alexandria ALEXAlex-ID: agm005273627 · Space group: Pnma (#62)
Basic Information
Formula
KSi2H14C4N
Alex-ID
agm005273627
Elements
5
Sites
88
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,094.25
ų
Cell a
5.9614
Å
Cell b
11.6303
Å
Cell c
15.7825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KSi2H14C4N
K
4.00 · 4.5%
Si
8.00 · 9.1%
H
56.00 · 63.6%
C
16.00 · 18.2%
N
4.00 · 4.5%
Energy & Stability
Energy above hull
0.0338
eV/atom
Formation energy
-0.3865
eV/atom
Corrected total energy
-442.6263
eV
Raw total energy
-442.6264
eV
Electronic Structure
Indirect band gap
4.1593
eV
Direct band gap
4.1593
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1819
μB
Additional Information
Prototype ID
ABC2D4E14_23_spg62
Decomposition
KH SiC H4C Si3N4 Si
Computed at
2023-06-10 09:39:09.088983
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: agm005273627).
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 agm005273627
data_agm005273627
_cell_length_a 5.96144
_cell_length_b 11.63027
_cell_length_c 15.78246
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1094.24892
_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
K1 K 0.66080 0.34915 0.25000 1.00000
K2 K 0.16080 0.15085 0.25000 1.00000
K3 K 0.33920 0.65085 0.75000 1.00000
K4 K 0.83920 0.84915 0.75000 1.00000
Si1 Si 0.14275 0.45263 0.34806 1.00000
Si2 Si 0.64275 0.04737 0.15194 1.00000
Si3 Si 0.85725 0.54737 0.84806 1.00000
Si4 Si 0.35725 0.95263 0.65194 1.00000
Si5 Si 0.85725 0.54737 0.65194 1.00000
Si6 Si 0.35725 0.95263 0.84806 1.00000
Si7 Si 0.14275 0.45263 0.15194 1.00000
Si8 Si 0.64275 0.04737 0.34806 1.00000
H1 H 0.29341 0.27988 0.42815 1.00000
H2 H 0.79341 0.22012 0.07185 1.00000
H3 H 0.70659 0.72012 0.92815 1.00000
H4 H 0.20659 0.77988 0.57185 1.00000
H5 H 0.70659 0.72012 0.57185 1.00000
H6 H 0.20659 0.77988 0.92815 1.00000
H7 H 0.29341 0.27988 0.07185 1.00000
H8 H 0.79341 0.22012 0.42815 1.00000
H9 H 0.25441 0.40012 0.49524 1.00000
H10 H 0.75441 0.09988 0.00476 1.00000
H11 H 0.74559 0.59988 0.99524 1.00000
H12 H 0.24559 0.90012 0.50476 1.00000
H13 H 0.74559 0.59988 0.50476 1.00000
H14 H 0.24559 0.90012 0.99524 1.00000
H15 H 0.25441 0.40012 0.00476 1.00000
H16 H 0.75441 0.09988 0.49524 1.00000
H17 H 0.49084 0.39486 0.42821 1.00000
H18 H 0.99084 0.10514 0.07179 1.00000
H19 H 0.50916 0.60514 0.92821 1.00000
H20 H 0.00916 0.89486 0.57179 1.00000
H21 H 0.50916 0.60514 0.57179 1.00000
H22 H 0.00916 0.89486 0.92821 1.00000
H23 H 0.49084 0.39486 0.07179 1.00000
H24 H 0.99084 0.10514 0.42821 1.00000
H25 H 0.37160 0.63393 0.34679 1.00000
H26 H 0.87160 0.86607 0.15321 1.00000
H27 H 0.62840 0.36607 0.84679 1.00000
H28 H 0.12840 0.13393 0.65321 1.00000
H29 H 0.62840 0.36607 0.65321 1.00000
H30 H 0.12840 0.13393 0.84679 1.00000
H31 H 0.37160 0.63393 0.15321 1.00000
H32 H 0.87160 0.86607 0.34679 1.00000
H33 H 0.17237 0.63507 0.43039 1.00000
H34 H 0.67237 0.86493 0.06961 1.00000
H35 H 0.82763 0.36493 0.93039 1.00000
H36 H 0.32763 0.13507 0.56961 1.00000
H37 H 0.82763 0.36493 0.56961 1.00000
H38 H 0.32763 0.13507 0.93039 1.00000
H39 H 0.17237 0.63507 0.06961 1.00000
H40 H 0.67237 0.86493 0.43039 1.00000
H41 H 0.08550 0.66487 0.32505 1.00000
H42 H 0.58550 0.83513 0.17495 1.00000
H43 H 0.91450 0.33513 0.82505 1.00000
H44 H 0.41450 0.16487 0.67495 1.00000
H45 H 0.91450 0.33513 0.67495 1.00000
H46 H 0.41450 0.16487 0.82505 1.00000
H47 H 0.08550 0.66487 0.17495 1.00000
H48 H 0.58550 0.83513 0.32505 1.00000
H49 H 0.89882 0.43733 0.37696 1.00000
H50 H 0.39882 0.06267 0.12304 1.00000
H51 H 0.10118 0.56267 0.87696 1.00000
H52 H 0.60118 0.93733 0.62304 1.00000
H53 H 0.10118 0.56267 0.62304 1.00000
H54 H 0.60118 0.93733 0.87696 1.00000
H55 H 0.89882 0.43733 0.12304 1.00000
H56 H 0.39882 0.06267 0.37696 1.00000
C1 C 0.31066 0.37396 0.43167 1.00000
C2 C 0.81066 0.12604 0.06833 1.00000
C3 C 0.68934 0.62604 0.93167 1.00000
C4 C 0.18934 0.87396 0.56833 1.00000
C5 C 0.68934 0.62604 0.56833 1.00000
C6 C 0.18934 0.87396 0.93167 1.00000
C7 C 0.31066 0.37396 0.06833 1.00000
C8 C 0.81066 0.12604 0.43167 1.00000
C9 C 0.19788 0.61125 0.36358 1.00000
C10 C 0.69788 0.88875 0.13642 1.00000
C11 C 0.80212 0.38875 0.86358 1.00000
C12 C 0.30212 0.11125 0.63642 1.00000
C13 C 0.80212 0.38875 0.63642 1.00000
C14 C 0.30212 0.11125 0.86358 1.00000
C15 C 0.19788 0.61125 0.13642 1.00000
C16 C 0.69788 0.88875 0.36358 1.00000
N1 N 0.18334 0.39618 0.25000 1.00000
N2 N 0.68334 0.10382 0.25000 1.00000
N3 N 0.81666 0.60382 0.75000 1.00000
N4 N 0.31666 0.89618 0.75000 1.00000
