LiGa(H2N)4
Alexandria ALEXAlex-ID: agm005288286 · Space group: P2_1/c (#14)
Basic Information
Formula
LiGa(H2N)4
Alex-ID
agm005288286
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
532.35
ų
Cell a
5.9704
Å
Cell b
12.9510
Å
Cell c
8.8551
Å
α angle
90.00
°
β angle
128.97
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiGa(H2N)4
Li
4.00 · 7.1%
Ga
4.00 · 7.1%
H
32.00 · 57.1%
N
16.00 · 28.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6080
eV/atom
Corrected total energy
-284.7419
eV
Raw total energy
-284.7419
eV
Electronic Structure
Indirect band gap
3.0067
eV
Direct band gap
3.0067
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D8_626_spg14
Decomposition
LiGa(H2N)4
Computed at
2024-10-05 12:23:52
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: agm005288286).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005288286
data_agm005288286
_cell_length_a 5.97044
_cell_length_b 12.95103
_cell_length_c 8.85509
_cell_angle_alpha 90.00000
_cell_angle_beta 128.96886
_cell_angle_gamma 90.00000
_cell_volume 532.35003
_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 0.17168 0.18231 0.52543 1.00000
Li2 Li 0.17168 0.31769 0.02543 1.00000
Li3 Li 0.82832 0.81769 0.47457 1.00000
Li4 Li 0.82832 0.68231 0.97457 1.00000
Ga1 Ga 0.68939 0.16510 0.04245 1.00000
Ga2 Ga 0.68939 0.33490 0.54245 1.00000
Ga3 Ga 0.31061 0.83490 0.95755 1.00000
Ga4 Ga 0.31061 0.66510 0.45755 1.00000
H1 H 0.46869 0.17211 0.19934 1.00000
H2 H 0.46869 0.32789 0.69934 1.00000
H3 H 0.53131 0.82789 0.80066 1.00000
H4 H 0.53131 0.67211 0.30066 1.00000
H5 H 0.25225 0.10710 0.99902 1.00000
H6 H 0.25225 0.39290 0.49902 1.00000
H7 H 0.74775 0.89290 0.00098 1.00000
H8 H 0.74775 0.60710 0.50098 1.00000
H9 H 0.94690 0.02373 0.29347 1.00000
H10 H 0.94690 0.47627 0.79347 1.00000
H11 H 0.05310 0.97627 0.70653 1.00000
H12 H 0.05310 0.52373 0.20653 1.00000
H13 H 0.16398 0.07382 0.26216 1.00000
H14 H 0.16398 0.42618 0.76216 1.00000
H15 H 0.83602 0.92618 0.73784 1.00000
H16 H 0.83602 0.57382 0.23784 1.00000
H17 H 0.71023 0.35649 0.01106 1.00000
H18 H 0.71023 0.14351 0.51106 1.00000
H19 H 0.28977 0.64351 0.98894 1.00000
H20 H 0.28977 0.85649 0.48894 1.00000
H21 H 0.00350 0.31255 0.21256 1.00000
H22 H 0.00350 0.18745 0.71256 1.00000
H23 H 0.99650 0.68745 0.78744 1.00000
H24 H 0.99650 0.81255 0.28744 1.00000
H25 H 0.49227 0.03196 0.78418 1.00000
H26 H 0.49227 0.46804 0.28418 1.00000
H27 H 0.50773 0.96804 0.21582 1.00000
H28 H 0.50773 0.53196 0.71582 1.00000
H29 H 0.68227 0.11538 0.77068 1.00000
H30 H 0.68227 0.38462 0.27068 1.00000
H31 H 0.31773 0.88462 0.22932 1.00000
H32 H 0.31773 0.61538 0.72932 1.00000
N1 N 0.37512 0.17281 0.05479 1.00000
N2 N 0.37512 0.32719 0.55479 1.00000
N3 N 0.62488 0.82719 0.94521 1.00000
N4 N 0.62488 0.67281 0.44521 1.00000
N5 N 0.01029 0.09288 0.27513 1.00000
N6 N 0.01029 0.40712 0.77513 1.00000
N7 N 0.98971 0.90712 0.72487 1.00000
N8 N 0.98971 0.59288 0.22487 1.00000
N9 N 0.85787 0.29799 0.06617 1.00000
N10 N 0.85787 0.20201 0.56617 1.00000
N11 N 0.14213 0.70201 0.93383 1.00000
N12 N 0.14213 0.79799 0.43383 1.00000
N13 N 0.52900 0.10958 0.78862 1.00000
N14 N 0.52900 0.39042 0.28862 1.00000
N15 N 0.47100 0.89042 0.21138 1.00000
N16 N 0.47100 0.60958 0.71138 1.00000
