KBH4C4(N2O)4
Alexandria ALEXAlex-ID: agm005237363 · Space group: P2_1/c (#14)
Basic Information
Formula
KBH4C4(N2O)4
Alex-ID
agm005237363
Elements
6
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,191.57
ų
Cell a
10.3881
Å
Cell b
10.4452
Å
Cell c
11.4261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.03
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KBH4C4(N2O)4
K
4.00 · 4.5%
B
4.00 · 4.5%
H
16.00 · 18.2%
C
16.00 · 18.2%
N
32.00 · 36.4%
O
16.00 · 18.2%
Energy & Stability
Energy above hull
0.4905
eV/atom
Formation energy
-0.4691
eV/atom
Corrected total energy
-605.6294
eV
Raw total energy
-594.3927
eV
Electronic Structure
Indirect band gap
2.6306
eV
Direct band gap
2.6306
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D4E4F8_3_spg14
Decomposition
H3C3N5 KN6 HCNO KHCO3 K5B19O31
Computed at
2024-10-19 09:07:31
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: agm005237363).
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 agm005237363
data_agm005237363
_cell_length_a 10.38807
_cell_length_b 10.44517
_cell_length_c 11.42607
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.03271
_cell_volume 1191.56511
_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 0.06015 0.80962 0.61766 1.00000
K2 K 0.43985 0.19038 0.11766 1.00000
K3 K 0.93985 0.19038 0.38234 1.00000
K4 K 0.56015 0.80962 0.88234 1.00000
B1 B 0.43099 0.71225 0.50189 1.00000
B2 B 0.06901 0.28775 0.00189 1.00000
B3 B 0.56901 0.28775 0.49811 1.00000
B4 B 0.93099 0.71225 0.99811 1.00000
H1 H 0.50924 0.67308 0.44302 1.00000
H2 H 0.99076 0.32692 0.94302 1.00000
H3 H 0.49076 0.32692 0.55698 1.00000
H4 H 0.00924 0.67308 0.05698 1.00000
H5 H 0.51782 0.83909 0.27819 1.00000
H6 H 0.98218 0.16091 0.77819 1.00000
H7 H 0.48218 0.16091 0.72181 1.00000
H8 H 0.01782 0.83909 0.22181 1.00000
H9 H 0.47593 0.75737 0.59583 1.00000
H10 H 0.02407 0.24263 0.09583 1.00000
H11 H 0.52407 0.24263 0.40417 1.00000
H12 H 0.97593 0.75737 0.90417 1.00000
H13 H 0.33285 0.44299 0.40428 1.00000
H14 H 0.16715 0.55701 0.90428 1.00000
H15 H 0.66715 0.55701 0.59572 1.00000
H16 H 0.83285 0.44299 0.09572 1.00000
C1 C 0.44478 0.87607 0.32554 1.00000
C2 C 0.05522 0.12393 0.82554 1.00000
C3 C 0.55522 0.12393 0.67446 1.00000
C4 C 0.94478 0.87607 0.17446 1.00000
C5 C 0.30823 0.97510 0.37994 1.00000
C6 C 0.19177 0.02490 0.87994 1.00000
C7 C 0.69177 0.02490 0.62006 1.00000
C8 C 0.80823 0.97510 0.12006 1.00000
C9 C 0.27123 0.47123 0.47093 1.00000
C10 C 0.22877 0.52877 0.97093 1.00000
C11 C 0.72877 0.52877 0.52907 1.00000
C12 C 0.77123 0.47123 0.02907 1.00000
C13 C 0.12428 0.47606 0.59203 1.00000
C14 C 0.37572 0.52394 0.09203 1.00000
C15 C 0.87572 0.52394 0.40797 1.00000
C16 C 0.62428 0.47606 0.90797 1.00000
N1 N 0.39275 0.82369 0.42996 1.00000
N2 N 0.10725 0.17631 0.92996 1.00000
N3 N 0.60725 0.17631 0.57004 1.00000
N4 N 0.89275 0.82369 0.07004 1.00000
N5 N 0.30361 0.88775 0.46608 1.00000
N6 N 0.19639 0.11225 0.96608 1.00000
N7 N 0.69639 0.11225 0.53392 1.00000
N8 N 0.80361 0.88775 0.03392 1.00000
N9 N 0.39351 0.97346 0.29098 1.00000
N10 N 0.10649 0.02654 0.79098 1.00000
N11 N 0.60649 0.02654 0.70902 1.00000
N12 N 0.89351 0.97346 0.20902 1.00000
N13 N 0.30466 0.59327 0.52291 1.00000
N14 N 0.19534 0.40673 0.02291 1.00000
N15 N 0.69534 0.40673 0.47709 1.00000
N16 N 0.80466 0.59327 0.97709 1.00000
N17 N 0.20929 0.59729 0.60192 1.00000
N18 N 0.29071 0.40271 0.10192 1.00000
N19 N 0.79071 0.40271 0.39808 1.00000
N20 N 0.70929 0.59729 0.89808 1.00000
N21 N 0.15610 0.39375 0.51249 1.00000
N22 N 0.34390 0.60625 0.01249 1.00000
N23 N 0.84390 0.60625 0.48751 1.00000
N24 N 0.65610 0.39375 0.98751 1.00000
N25 N 0.22264 0.06253 0.38169 1.00000
N26 N 0.27736 0.93747 0.88169 1.00000
N27 N 0.77736 0.93747 0.61831 1.00000
N28 N 0.72264 0.06253 0.11831 1.00000
N29 N 0.00528 0.43717 0.66392 1.00000
N30 N 0.49472 0.56283 0.16392 1.00000
N31 N 0.99472 0.56283 0.33608 1.00000
N32 N 0.50528 0.43717 0.83608 1.00000
O1 O 0.23617 0.14716 0.30273 1.00000
O2 O 0.26383 0.85284 0.80273 1.00000
O3 O 0.76383 0.85284 0.69727 1.00000
O4 O 0.73617 0.14716 0.19727 1.00000
O5 O 0.13787 0.04722 0.46144 1.00000
O6 O 0.36213 0.95278 0.96144 1.00000
O7 O 0.86213 0.95278 0.53856 1.00000
O8 O 0.63787 0.04722 0.03856 1.00000
O9 O 0.98305 0.52125 0.73226 1.00000
O10 O 0.51695 0.47875 0.23226 1.00000
O11 O 0.01695 0.47875 0.26774 1.00000
O12 O 0.48305 0.52125 0.76774 1.00000
O13 O 0.93200 0.32138 0.65250 1.00000
O14 O 0.56800 0.67862 0.15250 1.00000
O15 O 0.06800 0.67862 0.34750 1.00000
O16 O 0.43200 0.32138 0.84750 1.00000
