LiB(H3N)4
Alexandria ALEXAlex-ID: agm005261544 · Space group: Pca2_1 (#29)
Basic Information
Formula
LiB(H3N)4
Alex-ID
agm005261544
Elements
4
Sites
72
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
606.18
ų
Cell a
6.5131
Å
Cell b
7.6125
Å
Cell c
12.2261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiB(H3N)4
Li
4.00 · 5.6%
B
4.00 · 5.6%
H
48.00 · 66.7%
N
16.00 · 22.2%
Energy & Stability
Energy above hull
0.2164
eV/atom
Formation energy
-0.3823
eV/atom
Corrected total energy
-344.6402
eV
Raw total energy
-344.6402
eV
Electronic Structure
Indirect band gap
5.4934
eV
Direct band gap
5.5048
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D12_83_spg29
Decomposition
LiBH7N LiH BN H3N
Computed at
2023-06-10 05:05:03.895419
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: agm005261544).
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 agm005261544
data_agm005261544
_cell_length_a 6.51312
_cell_length_b 7.61247
_cell_length_c 12.22612
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 606.18229
_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 0.50738 0.28439 0.76181 1.00000
Li2 Li 0.49262 0.78439 0.23819 1.00000
Li3 Li 0.50738 0.78439 0.73819 1.00000
Li4 Li 0.49262 0.28439 0.26181 1.00000
B1 B 0.18920 0.47502 0.99813 1.00000
B2 B 0.81080 0.97502 0.00187 1.00000
B3 B 0.18920 0.97502 0.50187 1.00000
B4 B 0.81080 0.47502 0.49813 1.00000
H1 H 0.06884 0.47612 0.07633 1.00000
H2 H 0.93116 0.97612 0.92367 1.00000
H3 H 0.06884 0.97612 0.42367 1.00000
H4 H 0.93116 0.47612 0.57633 1.00000
H5 H 0.29085 0.33887 0.00024 1.00000
H6 H 0.70915 0.83887 0.99976 1.00000
H7 H 0.29085 0.83887 0.49976 1.00000
H8 H 0.70915 0.33887 0.50024 1.00000
H9 H 0.30337 0.60445 0.00516 1.00000
H10 H 0.69663 0.10445 0.99484 1.00000
H11 H 0.30337 0.10445 0.49484 1.00000
H12 H 0.69663 0.60445 0.50516 1.00000
H13 H 0.09339 0.48260 0.91106 1.00000
H14 H 0.90661 0.98260 0.08894 1.00000
H15 H 0.09339 0.98260 0.58894 1.00000
H16 H 0.90661 0.48260 0.41106 1.00000
H17 H 0.83396 0.69314 0.84723 1.00000
H18 H 0.16604 0.19314 0.15277 1.00000
H19 H 0.83396 0.19314 0.65277 1.00000
H20 H 0.16604 0.69314 0.34723 1.00000
H21 H 0.81488 0.57771 0.73205 1.00000
H22 H 0.18512 0.07771 0.26795 1.00000
H23 H 0.81488 0.07771 0.76795 1.00000
H24 H 0.18512 0.57771 0.23205 1.00000
H25 H 0.55196 0.51111 0.91114 1.00000
H26 H 0.44804 0.01111 0.08886 1.00000
H27 H 0.55196 0.01111 0.58886 1.00000
H28 H 0.44804 0.51111 0.41114 1.00000
H29 H 0.78208 0.42010 0.90495 1.00000
H30 H 0.21792 0.92010 0.09505 1.00000
H31 H 0.78208 0.92010 0.59505 1.00000
H32 H 0.21792 0.42010 0.40495 1.00000
H33 H 0.18549 0.66492 0.63572 1.00000
H34 H 0.81451 0.16492 0.36428 1.00000
H35 H 0.18549 0.16492 0.86428 1.00000
H36 H 0.81451 0.66492 0.13572 1.00000
H37 H 0.20228 0.57669 0.75978 1.00000
H38 H 0.79772 0.07669 0.24022 1.00000
H39 H 0.20228 0.07669 0.74022 1.00000
H40 H 0.79772 0.57669 0.25978 1.00000
H41 H 0.47377 0.46901 0.59265 1.00000
H42 H 0.52623 0.96901 0.40735 1.00000
H43 H 0.47377 0.96901 0.90735 1.00000
H44 H 0.52623 0.46901 0.09265 1.00000
H45 H 0.24309 0.37984 0.60268 1.00000
H46 H 0.75691 0.87984 0.39732 1.00000
H47 H 0.24309 0.87984 0.89732 1.00000
H48 H 0.75691 0.37984 0.10268 1.00000
N1 N 0.66387 0.46891 0.85807 1.00000
N2 N 0.33613 0.96891 0.14193 1.00000
N3 N 0.66387 0.96891 0.64193 1.00000
N4 N 0.33613 0.46891 0.35807 1.00000
N5 N 0.73512 0.62199 0.79892 1.00000
N6 N 0.26488 0.12199 0.20108 1.00000
N7 N 0.73512 0.12199 0.70108 1.00000
N8 N 0.26488 0.62199 0.29892 1.00000
N9 N 0.35734 0.44067 0.64668 1.00000
N10 N 0.64266 0.94067 0.35332 1.00000
N11 N 0.35734 0.94067 0.85332 1.00000
N12 N 0.64266 0.44067 0.14668 1.00000
N13 N 0.28372 0.60570 0.69024 1.00000
N14 N 0.71628 0.10570 0.30976 1.00000
N15 N 0.28372 0.10570 0.80976 1.00000
N16 N 0.71628 0.60570 0.19024 1.00000
