DyB3(H9N)2
Alexandria ALEXAlex-ID: agm006595052 · Space group: Pbca (#61)
Basic Information
Formula
DyB3(H9N)2
Alex-ID
agm006595052
Elements
4
Sites
192
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,781.93
ų
Cell a
7.5533
Å
Cell b
11.9966
Å
Cell c
19.6652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
DyB3(H9N)2
Dy
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
-0.4831
eV/atom
Corrected total energy
-883.6054
eV
Raw total energy
-883.6054
eV
Electronic Structure
Indirect band gap
5.4598
eV
Direct band gap
5.4598
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB2C3D18_0_spg61
Decomposition
DyB3(H9N)2
Computed at
2024-10-30 10:20:26.029605
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: agm006595052).
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 agm006595052
data_agm006595052
_cell_length_a 7.55327
_cell_length_b 11.99656
_cell_length_c 19.66524
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1781.93226
_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
Dy1 Dy 0.03707 0.90737 0.85486 1.00000
Dy2 Dy 0.53707 0.59263 0.14514 1.00000
Dy3 Dy 0.96293 0.40737 0.64514 1.00000
Dy4 Dy 0.46293 0.09263 0.35486 1.00000
Dy5 Dy 0.96293 0.09263 0.14514 1.00000
Dy6 Dy 0.46293 0.40737 0.85486 1.00000
Dy7 Dy 0.03707 0.59263 0.35486 1.00000
Dy8 Dy 0.53707 0.90737 0.64514 1.00000
B1 B 0.70148 0.10106 0.24628 1.00000
B2 B 0.20148 0.39894 0.75372 1.00000
B3 B 0.29852 0.60106 0.25372 1.00000
B4 B 0.79852 0.89894 0.74628 1.00000
B5 B 0.29852 0.89894 0.75372 1.00000
B6 B 0.79852 0.60106 0.24628 1.00000
B7 B 0.70148 0.39894 0.74628 1.00000
B8 B 0.20148 0.10106 0.25372 1.00000
B9 B 0.73343 0.11653 0.05313 1.00000
B10 B 0.23343 0.38347 0.94687 1.00000
B11 B 0.26657 0.61653 0.44687 1.00000
B12 B 0.76657 0.88347 0.55313 1.00000
B13 B 0.26657 0.88347 0.94687 1.00000
B14 B 0.76657 0.61653 0.05313 1.00000
B15 B 0.73343 0.38347 0.55313 1.00000
B16 B 0.23343 0.11653 0.44687 1.00000
B17 B 0.97220 0.11432 0.85702 1.00000
B18 B 0.47220 0.38568 0.14298 1.00000
B19 B 0.02780 0.61432 0.64298 1.00000
B20 B 0.52780 0.88568 0.35702 1.00000
B21 B 0.02780 0.88568 0.14298 1.00000
B22 B 0.52780 0.61432 0.85702 1.00000
B23 B 0.97220 0.38568 0.35702 1.00000
B24 B 0.47220 0.11432 0.64298 1.00000
H1 H 0.35112 0.81971 0.15467 1.00000
H2 H 0.85112 0.68029 0.84533 1.00000
H3 H 0.64888 0.31971 0.34533 1.00000
H4 H 0.14888 0.18029 0.65467 1.00000
H5 H 0.64888 0.18029 0.84533 1.00000
H6 H 0.14888 0.31971 0.15467 1.00000
H7 H 0.35112 0.68029 0.65467 1.00000
H8 H 0.85112 0.81971 0.34533 1.00000
H9 H 0.56269 0.84754 0.14380 1.00000
H10 H 0.06269 0.65246 0.85620 1.00000
H11 H 0.43731 0.34754 0.35620 1.00000
H12 H 0.93731 0.15246 0.64380 1.00000
H13 H 0.43731 0.15246 0.85620 1.00000
H14 H 0.93731 0.34754 0.14380 1.00000
H15 H 0.56269 0.65246 0.64380 1.00000
H16 H 0.06269 0.84754 0.35620 1.00000
H17 H 0.48855 0.81247 0.21892 1.00000
H18 H 0.98855 0.68753 0.78108 1.00000
H19 H 0.51145 0.31247 0.28108 1.00000
H20 H 0.01145 0.18753 0.71892 1.00000
H21 H 0.51145 0.18753 0.78108 1.00000
H22 H 0.01145 0.31247 0.21892 1.00000
H23 H 0.48855 0.68753 0.71892 1.00000
H24 H 0.98855 0.81247 0.28108 1.00000
H25 H 0.66192 0.29134 0.97168 1.00000
H26 H 0.16192 0.20866 0.02832 1.00000
H27 H 0.33808 0.79134 0.52832 1.00000
H28 H 0.83808 0.70866 0.47168 1.00000
H29 H 0.33808 0.70866 0.02832 1.00000
H30 H 0.83808 0.79134 0.97168 1.00000
H31 H 0.66192 0.20866 0.47168 1.00000
H32 H 0.16192 0.29134 0.52832 1.00000
H33 H 0.70951 0.42451 0.97465 1.00000
H34 H 0.20951 0.07549 0.02535 1.00000
H35 H 0.29049 0.92451 0.52535 1.00000
H36 H 0.79049 0.57549 0.47465 1.00000
H37 H 0.29049 0.57549 0.02535 1.00000
H38 H 0.79049 0.92451 0.97465 1.00000
H39 H 0.70951 0.07549 0.47465 1.00000
H40 H 0.20951 0.42451 0.52535 1.00000
H41 H 0.81531 0.34217 0.92190 1.00000
H42 H 0.31531 0.15783 0.07810 1.00000
H43 H 0.18469 0.84217 0.57810 1.00000
H44 H 0.68469 0.65783 0.42190 1.00000
H45 H 0.18469 0.65783 0.07810 1.00000
H46 H 0.68469 0.84217 0.92190 1.00000
H47 H 0.81531 0.15783 0.42190 1.00000
H48 H 0.31531 0.34217 0.57810 1.00000
H49 H 0.53932 0.10259 0.23921 1.00000
H50 H 0.03932 0.39741 0.76079 1.00000
H51 H 0.46068 0.60259 0.26079 1.00000
H52 H 0.96068 0.89741 0.73921 1.00000
H53 H 0.46068 0.89741 0.76079 1.00000
H54 H 0.96068 0.60259 0.23921 1.00000
H55 H 0.53932 0.39741 0.73921 1.00000
H56 H 0.03932 0.10259 0.26079 1.00000
H57 H 0.75578 0.01418 0.22116 1.00000
H58 H 0.25578 0.48582 0.77884 1.00000
H59 H 0.24422 0.51418 0.27884 1.00000
H60 H 0.74422 0.98582 0.72116 1.00000
H61 H 0.24422 0.98582 0.77884 1.00000
H62 H 0.74422 0.51418 0.22116 1.00000
H63 H 0.75578 0.48582 0.72116 1.00000
H64 H 0.25578 0.01418 0.27884 1.00000
H65 H 0.74583 0.10355 0.30635 1.00000
H66 H 0.24583 0.39645 0.69365 1.00000
H67 H 0.25417 0.60355 0.19365 1.00000
H68 H 0.75417 0.89645 0.80635 1.00000
H69 H 0.25417 0.89645 0.69365 1.00000
H70 H 0.75417 0.60355 0.30635 1.00000
H71 H 0.74583 0.39645 0.80635 1.00000
H72 H 0.24583 0.10355 0.19365 1.00000
H73 H 0.75700 0.18509 0.21766 1.00000
H74 H 0.25700 0.31491 0.78234 1.00000
H75 H 0.24300 0.68509 0.28234 1.00000
H76 H 0.74300 0.81491 0.71766 1.00000
H77 H 0.24300 0.81491 0.78234 1.00000
H78 H 0.74300 0.68509 0.21766 1.00000
H79 H 0.75700 0.31491 0.71766 1.00000
H80 H 0.25700 0.18509 0.28234 1.00000
H81 H 0.85955 0.05897 0.03348 1.00000
H82 H 0.35955 0.44103 0.96652 1.00000
H83 H 0.14045 0.55897 0.46652 1.00000
H84 H 0.64045 0.94103 0.53348 1.00000
H85 H 0.14045 0.94103 0.96652 1.00000
H86 H 0.64045 0.55897 0.03348 1.00000
H87 H 0.85955 0.44103 0.53348 1.00000
H88 H 0.35955 0.05897 0.46652 1.00000
H89 H 0.67295 0.07066 0.10443 1.00000
H90 H 0.17295 0.42934 0.89557 1.00000
H91 H 0.32705 0.57066 0.39557 1.00000
H92 H 0.82705 0.92934 0.60443 1.00000
H93 H 0.32705 0.92934 0.89557 1.00000
H94 H 0.82705 0.57066 0.10443 1.00000
H95 H 0.67295 0.42934 0.60443 1.00000
H96 H 0.17295 0.07066 0.39557 1.00000
H97 H 0.62199 0.12681 0.00940 1.00000
H98 H 0.12199 0.37319 0.99060 1.00000
H99 H 0.37801 0.62681 0.49060 1.00000
H100 H 0.87801 0.87319 0.50940 1.00000
H101 H 0.37801 0.87319 0.99060 1.00000
H102 H 0.87801 0.62681 0.00940 1.00000
H103 H 0.62199 0.37319 0.50940 1.00000
H104 H 0.12199 0.12681 0.49060 1.00000
H105 H 0.79588 0.20714 0.07101 1.00000
H106 H 0.29588 0.29286 0.92899 1.00000
H107 H 0.20412 0.70714 0.42899 1.00000
H108 H 0.70412 0.79286 0.57101 1.00000
H109 H 0.20412 0.79286 0.92899 1.00000
H110 H 0.70412 0.70714 0.07101 1.00000
H111 H 0.79588 0.29286 0.57101 1.00000
H112 H 0.29588 0.20714 0.42899 1.00000
H113 H 0.97518 0.07551 0.79888 1.00000
H114 H 0.47518 0.42449 0.20112 1.00000
H115 H 0.02482 0.57551 0.70112 1.00000
H116 H 0.52482 0.92449 0.29888 1.00000
H117 H 0.02482 0.92449 0.20112 1.00000
H118 H 0.52482 0.57551 0.79888 1.00000
H119 H 0.97518 0.42449 0.29888 1.00000
H120 H 0.47518 0.07551 0.70112 1.00000
H121 H 0.93450 0.21209 0.85657 1.00000
H122 H 0.43450 0.28791 0.14343 1.00000
H123 H 0.06550 0.71209 0.64343 1.00000
H124 H 0.56550 0.78791 0.35657 1.00000
H125 H 0.06550 0.78791 0.14343 1.00000
H126 H 0.56550 0.71209 0.85657 1.00000
H127 H 0.93450 0.28791 0.35657 1.00000
H128 H 0.43450 0.21209 0.64343 1.00000
H129 H 0.11860 0.09737 0.88269 1.00000
H130 H 0.61860 0.40263 0.11731 1.00000
H131 H 0.88140 0.59737 0.61731 1.00000
H132 H 0.38140 0.90263 0.38269 1.00000
H133 H 0.88140 0.90263 0.11731 1.00000
H134 H 0.38140 0.59737 0.88269 1.00000
H135 H 0.11860 0.40263 0.38269 1.00000
H136 H 0.61860 0.09737 0.61731 1.00000
H137 H 0.86239 0.05870 0.88919 1.00000
H138 H 0.36239 0.44130 0.11081 1.00000
H139 H 0.13761 0.55870 0.61081 1.00000
H140 H 0.63761 0.94130 0.38919 1.00000
H141 H 0.13761 0.94130 0.11081 1.00000
H142 H 0.63761 0.55870 0.88919 1.00000
H143 H 0.86239 0.44130 0.38919 1.00000
H144 H 0.36239 0.05870 0.61081 1.00000
N1 N 0.47654 0.79494 0.16805 1.00000
N2 N 0.97654 0.70506 0.83195 1.00000
N3 N 0.52346 0.29494 0.33195 1.00000
N4 N 0.02346 0.20506 0.66805 1.00000
N5 N 0.52346 0.20506 0.83195 1.00000
N6 N 0.02346 0.29494 0.16805 1.00000
N7 N 0.47654 0.70506 0.66805 1.00000
N8 N 0.97654 0.79494 0.33195 1.00000
N9 N 0.69269 0.35886 0.94182 1.00000
N10 N 0.19269 0.14114 0.05818 1.00000
N11 N 0.30731 0.85886 0.55818 1.00000
N12 N 0.80731 0.64114 0.44182 1.00000
N13 N 0.30731 0.64114 0.05818 1.00000
N14 N 0.80731 0.85886 0.94182 1.00000
N15 N 0.69269 0.14114 0.44182 1.00000
N16 N 0.19269 0.35886 0.55818 1.00000
