YB3(H9N)2
Alexandria ALEXAlex-ID: agm005273190 · Space group: Pbca (#61)
Basic Information
Formula
YB3(H9N)2
Alex-ID
agm005273190
Elements
4
Sites
192
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,792.47
ų
Cell a
7.5780
Å
Cell b
12.0113
Å
Cell c
19.6929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
YB3(H9N)2
Y
8.00 · 4.2%
B
24.00 · 12.5%
H
144.00 · 75.0%
N
16.00 · 8.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4813
eV/atom
Corrected total energy
-898.1287
eV
Raw total energy
-898.1287
eV
Electronic Structure
Indirect band gap
5.3207
eV
Direct band gap
5.3207
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D18_0_spg61
Decomposition
YB3(H9N)2
Computed at
2023-04-29 13:54:42.978523
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: agm005273190).
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 agm005273190
data_agm005273190
_cell_length_a 7.57796
_cell_length_b 12.01128
_cell_length_c 19.69288
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1792.46706
_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
Y1 Y 0.53365 0.40772 0.35469 1.00000
Y2 Y 0.03365 0.09228 0.64531 1.00000
Y3 Y 0.46635 0.90772 0.14531 1.00000
Y4 Y 0.96635 0.59228 0.85469 1.00000
Y5 Y 0.46635 0.59228 0.64531 1.00000
Y6 Y 0.96635 0.90772 0.35469 1.00000
Y7 Y 0.53365 0.09228 0.85469 1.00000
Y8 Y 0.03365 0.40772 0.14531 1.00000
B1 B 0.20622 0.60034 0.74683 1.00000
B2 B 0.70622 0.89966 0.25317 1.00000
B3 B 0.79378 0.10034 0.75317 1.00000
B4 B 0.29378 0.39966 0.24683 1.00000
B5 B 0.79378 0.39966 0.25317 1.00000
B6 B 0.29378 0.10034 0.74683 1.00000
B7 B 0.20622 0.89966 0.24683 1.00000
B8 B 0.70622 0.60034 0.75317 1.00000
B9 B 0.23618 0.61723 0.55361 1.00000
B10 B 0.73618 0.88277 0.44639 1.00000
B11 B 0.76382 0.11723 0.94639 1.00000
B12 B 0.26382 0.38277 0.05361 1.00000
B13 B 0.76382 0.38277 0.44639 1.00000
B14 B 0.26382 0.11723 0.55361 1.00000
B15 B 0.23618 0.88277 0.05361 1.00000
B16 B 0.73618 0.61723 0.94639 1.00000
B17 B 0.47143 0.61517 0.35718 1.00000
B18 B 0.97143 0.88483 0.64282 1.00000
B19 B 0.52857 0.11517 0.14282 1.00000
B20 B 0.02857 0.38483 0.85718 1.00000
B21 B 0.52857 0.38483 0.64282 1.00000
B22 B 0.02857 0.11517 0.35718 1.00000
B23 B 0.47143 0.88483 0.85718 1.00000
B24 B 0.97143 0.61517 0.14282 1.00000
H1 H 0.84649 0.31839 0.65529 1.00000
H2 H 0.34649 0.18161 0.34471 1.00000
H3 H 0.15351 0.81839 0.84471 1.00000
H4 H 0.65351 0.68161 0.15529 1.00000
H5 H 0.15351 0.68161 0.34471 1.00000
H6 H 0.65351 0.81839 0.65529 1.00000
H7 H 0.84649 0.18161 0.15529 1.00000
H8 H 0.34649 0.31839 0.84471 1.00000
H9 H 0.05677 0.34748 0.64389 1.00000
H10 H 0.55677 0.15252 0.35611 1.00000
H11 H 0.94323 0.84748 0.85611 1.00000
H12 H 0.44323 0.65252 0.14389 1.00000
H13 H 0.94323 0.65252 0.35611 1.00000
H14 H 0.44323 0.84748 0.64389 1.00000
H15 H 0.05677 0.15252 0.14389 1.00000
H16 H 0.55677 0.34748 0.85611 1.00000
H17 H 0.98482 0.31189 0.71911 1.00000
H18 H 0.48482 0.18811 0.28089 1.00000
H19 H 0.01518 0.81189 0.78089 1.00000
H20 H 0.51518 0.68811 0.21911 1.00000
H21 H 0.01518 0.68811 0.28089 1.00000
H22 H 0.51518 0.81189 0.71911 1.00000
H23 H 0.98482 0.18811 0.21911 1.00000
H24 H 0.48482 0.31189 0.78089 1.00000
H25 H 0.16478 0.79228 0.47191 1.00000
H26 H 0.66478 0.70772 0.52809 1.00000
H27 H 0.83522 0.29228 0.02809 1.00000
H28 H 0.33522 0.20772 0.97191 1.00000
H29 H 0.83522 0.20772 0.52809 1.00000
H30 H 0.33522 0.29228 0.47191 1.00000
H31 H 0.16478 0.70772 0.97191 1.00000
H32 H 0.66478 0.79228 0.02809 1.00000
H33 H 0.21040 0.92556 0.47511 1.00000
H34 H 0.71040 0.57444 0.52489 1.00000
H35 H 0.78960 0.42556 0.02489 1.00000
H36 H 0.28960 0.07444 0.97511 1.00000
H37 H 0.78960 0.07444 0.52489 1.00000
H38 H 0.28960 0.42556 0.47511 1.00000
H39 H 0.21040 0.57444 0.97511 1.00000
H40 H 0.71040 0.92556 0.02489 1.00000
H41 H 0.31789 0.84398 0.42265 1.00000
H42 H 0.81789 0.65602 0.57735 1.00000
H43 H 0.68211 0.34398 0.07735 1.00000
H44 H 0.18211 0.15602 0.92265 1.00000
H45 H 0.68211 0.15602 0.57735 1.00000
H46 H 0.18211 0.34398 0.42265 1.00000
H47 H 0.31789 0.65602 0.92265 1.00000
H48 H 0.81789 0.84398 0.07735 1.00000
H49 H 0.04483 0.60189 0.73932 1.00000
H50 H 0.54483 0.89811 0.26068 1.00000
H51 H 0.95517 0.10189 0.76068 1.00000
H52 H 0.45517 0.39811 0.23932 1.00000
H53 H 0.95517 0.39811 0.26068 1.00000
H54 H 0.45517 0.10189 0.73932 1.00000
H55 H 0.04483 0.89811 0.23932 1.00000
H56 H 0.54483 0.60189 0.76068 1.00000
H57 H 0.26055 0.51366 0.72169 1.00000
H58 H 0.76055 0.98634 0.27831 1.00000
H59 H 0.73945 0.01366 0.77831 1.00000
H60 H 0.23945 0.48634 0.22169 1.00000
H61 H 0.73945 0.48634 0.27831 1.00000
H62 H 0.23945 0.01366 0.72169 1.00000
H63 H 0.26055 0.98634 0.22169 1.00000
H64 H 0.76055 0.51366 0.77831 1.00000
H65 H 0.25014 0.60231 0.80687 1.00000
H66 H 0.75014 0.89769 0.19313 1.00000
H67 H 0.74986 0.10231 0.69313 1.00000
H68 H 0.24986 0.39769 0.30687 1.00000
H69 H 0.74986 0.39769 0.19313 1.00000
H70 H 0.24986 0.10231 0.80687 1.00000
H71 H 0.25014 0.89769 0.30687 1.00000
H72 H 0.75014 0.60231 0.69313 1.00000
H73 H 0.26197 0.68456 0.71868 1.00000
H74 H 0.76197 0.81544 0.28132 1.00000
H75 H 0.73803 0.18456 0.78132 1.00000
H76 H 0.23803 0.31544 0.21868 1.00000
H77 H 0.73803 0.31544 0.28132 1.00000
H78 H 0.23803 0.18456 0.71868 1.00000
H79 H 0.26197 0.81544 0.21868 1.00000
H80 H 0.76197 0.68456 0.78132 1.00000
H81 H 0.36070 0.55908 0.53360 1.00000
H82 H 0.86070 0.94092 0.46640 1.00000
H83 H 0.63930 0.05908 0.96640 1.00000
H84 H 0.13930 0.44092 0.03360 1.00000
H85 H 0.63930 0.44092 0.46640 1.00000
H86 H 0.13930 0.05908 0.53360 1.00000
H87 H 0.36070 0.94092 0.03360 1.00000
H88 H 0.86070 0.55908 0.96640 1.00000
H89 H 0.17547 0.57176 0.60486 1.00000
H90 H 0.67547 0.92824 0.39514 1.00000
H91 H 0.82453 0.07176 0.89514 1.00000
H92 H 0.32453 0.42824 0.10486 1.00000
H93 H 0.82453 0.42824 0.39514 1.00000
H94 H 0.32453 0.07176 0.60486 1.00000
H95 H 0.17547 0.92824 0.10486 1.00000
H96 H 0.67547 0.57176 0.89514 1.00000
H97 H 0.12475 0.62827 0.51014 1.00000
H98 H 0.62475 0.87173 0.48986 1.00000
H99 H 0.87525 0.12827 0.98986 1.00000
H100 H 0.37525 0.37173 0.01014 1.00000
H101 H 0.87525 0.37173 0.48986 1.00000
H102 H 0.37525 0.12827 0.51014 1.00000
H103 H 0.12475 0.87173 0.01014 1.00000
H104 H 0.62475 0.62827 0.98986 1.00000
H105 H 0.29989 0.70745 0.57128 1.00000
H106 H 0.79989 0.79255 0.42872 1.00000
H107 H 0.70011 0.20745 0.92872 1.00000
H108 H 0.20011 0.29255 0.07128 1.00000
H109 H 0.70011 0.29255 0.42872 1.00000
H110 H 0.20011 0.20745 0.57128 1.00000
H111 H 0.29989 0.79255 0.07128 1.00000
H112 H 0.79989 0.70745 0.92872 1.00000
H113 H 0.61837 0.59745 0.38175 1.00000
H114 H 0.11837 0.90255 0.61825 1.00000
H115 H 0.38163 0.09745 0.11825 1.00000
H116 H 0.88163 0.40255 0.88175 1.00000
H117 H 0.38163 0.40255 0.61825 1.00000
H118 H 0.88163 0.09745 0.38175 1.00000
H119 H 0.61837 0.90255 0.88175 1.00000
H120 H 0.11837 0.59745 0.11825 1.00000
H121 H 0.43571 0.71311 0.35702 1.00000
H122 H 0.93571 0.78689 0.64298 1.00000
H123 H 0.56429 0.21311 0.14298 1.00000
H124 H 0.06429 0.28689 0.85702 1.00000
H125 H 0.56429 0.28689 0.64298 1.00000
H126 H 0.06429 0.21311 0.35702 1.00000
H127 H 0.43571 0.78689 0.85702 1.00000
H128 H 0.93571 0.71311 0.14298 1.00000
H129 H 0.36260 0.56055 0.39020 1.00000
H130 H 0.86260 0.93945 0.60980 1.00000
H131 H 0.63740 0.06055 0.10980 1.00000
H132 H 0.13740 0.43945 0.89020 1.00000
H133 H 0.63740 0.43945 0.60980 1.00000
H134 H 0.13740 0.06055 0.39020 1.00000
H135 H 0.36260 0.93945 0.89020 1.00000
H136 H 0.86260 0.56055 0.10980 1.00000
H137 H 0.47072 0.57662 0.29904 1.00000
H138 H 0.97072 0.92338 0.70096 1.00000
H139 H 0.52928 0.07662 0.20096 1.00000
H140 H 0.02928 0.42338 0.79904 1.00000
H141 H 0.52928 0.42338 0.70096 1.00000
H142 H 0.02928 0.07662 0.29904 1.00000
H143 H 0.47072 0.92338 0.79904 1.00000
H144 H 0.97072 0.57662 0.20096 1.00000
N1 N 0.97212 0.29448 0.66833 1.00000
N2 N 0.47212 0.20552 0.33167 1.00000
N3 N 0.02788 0.79448 0.83167 1.00000
N4 N 0.52788 0.70552 0.16833 1.00000
N5 N 0.02788 0.70552 0.33167 1.00000
N6 N 0.52788 0.79448 0.66833 1.00000
N7 N 0.97212 0.20552 0.16833 1.00000
N8 N 0.47212 0.29448 0.83167 1.00000
N9 N 0.19514 0.85995 0.44225 1.00000
N10 N 0.69514 0.64005 0.55775 1.00000
N11 N 0.80486 0.35995 0.05775 1.00000
N12 N 0.30486 0.14005 0.94225 1.00000
N13 N 0.80486 0.14005 0.55775 1.00000
N14 N 0.30486 0.35995 0.44225 1.00000
N15 N 0.19514 0.64005 0.94225 1.00000
N16 N 0.69514 0.85995 0.05775 1.00000
