LiMn(AlH4)3
Alexandria ALEXAlex-ID: agm006746728 · Space group: P2_1/c (#14)
Basic Information
Formula
LiMn(AlH4)3
Alex-ID
agm006746728
Elements
4
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
572.86
ų
Cell a
7.5284
Å
Cell b
7.4036
Å
Cell c
12.9546
Å
α angle
52.50
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiMn(AlH4)3
Li
4.00 · 5.9%
Mn
4.00 · 5.9%
Al
12.00 · 17.6%
H
48.00 · 70.6%
Energy & Stability
Energy above hull
0.0727
eV/atom
Formation energy
-0.1310
eV/atom
Corrected total energy
-253.6952
eV
Raw total energy
-253.6952
eV
Electronic Structure
Indirect band gap
0.3389
eV
Direct band gap
0.4091
eV
DOS at Fermi level
0.4110
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
ABC3D12_30_spg14
Decomposition
AlH9 Li3AlH6 MnAl2H7 AlH3
Computed at
2024-01-27 10:14:15.935977
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: agm006746728).
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 agm006746728
data_agm006746728
_cell_length_a 7.52838
_cell_length_b 7.40357
_cell_length_c 12.95464
_cell_angle_alpha 52.50284
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 572.86408
_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 0.02106 0.12152 0.12165 1.00000
Li2 Li 0.52106 0.87848 0.37835 1.00000
Li3 Li 0.97894 0.87848 0.87835 1.00000
Li4 Li 0.47894 0.12152 0.62165 1.00000
Mn1 Mn 0.96902 0.64672 0.60271 1.00000
Mn2 Mn 0.46902 0.35328 0.89729 1.00000
Mn3 Mn 0.03098 0.35328 0.39729 1.00000
Mn4 Mn 0.53098 0.64672 0.10271 1.00000
Al1 Al 0.90194 0.68123 0.38509 1.00000
Al2 Al 0.40194 0.31877 0.11491 1.00000
Al3 Al 0.09806 0.31877 0.61491 1.00000
Al4 Al 0.59806 0.68123 0.88509 1.00000
Al5 Al 0.61613 0.45326 0.68689 1.00000
Al6 Al 0.11613 0.54674 0.81311 1.00000
Al7 Al 0.38387 0.54674 0.31311 1.00000
Al8 Al 0.88387 0.45326 0.18689 1.00000
Al9 Al 0.29084 0.95873 0.00371 1.00000
Al10 Al 0.79084 0.04127 0.49629 1.00000
Al11 Al 0.70916 0.04127 0.99629 1.00000
Al12 Al 0.20916 0.95873 0.50371 1.00000
H1 H 0.93687 0.58228 0.27677 1.00000
H2 H 0.43687 0.41772 0.22323 1.00000
H3 H 0.06313 0.41772 0.72323 1.00000
H4 H 0.56313 0.58228 0.77677 1.00000
H5 H 0.87830 0.48268 0.57782 1.00000
H6 H 0.37830 0.51732 0.92218 1.00000
H7 H 0.12170 0.51732 0.42218 1.00000
H8 H 0.62170 0.48268 0.07782 1.00000
H9 H 0.68949 0.69829 0.36567 1.00000
H10 H 0.18949 0.30171 0.13433 1.00000
H11 H 0.31051 0.30171 0.63433 1.00000
H12 H 0.81051 0.69829 0.86567 1.00000
H13 H 0.01650 0.91138 0.30019 1.00000
H14 H 0.51650 0.08862 0.19981 1.00000
H15 H 0.98350 0.08862 0.69981 1.00000
H16 H 0.48350 0.91138 0.80019 1.00000
H17 H 0.81466 0.55833 0.71132 1.00000
H18 H 0.31466 0.44167 0.78868 1.00000
H19 H 0.18534 0.44167 0.28868 1.00000
H20 H 0.68534 0.55833 0.21132 1.00000
H21 H 0.51803 0.67541 0.56208 1.00000
H22 H 0.01803 0.32459 0.93792 1.00000
H23 H 0.48197 0.32459 0.43792 1.00000
H24 H 0.98197 0.67541 0.06208 1.00000
H25 H 0.49480 0.19861 0.85089 1.00000
H26 H 0.99480 0.80139 0.64911 1.00000
H27 H 0.50520 0.80139 0.14911 1.00000
H28 H 0.00520 0.19861 0.35089 1.00000
H29 H 0.64388 0.26362 0.66483 1.00000
H30 H 0.14388 0.73638 0.83517 1.00000
H31 H 0.35612 0.73638 0.33517 1.00000
H32 H 0.85612 0.26362 0.16483 1.00000
H33 H 0.16556 0.88907 0.12565 1.00000
H34 H 0.66556 0.11093 0.37435 1.00000
H35 H 0.83444 0.11093 0.87435 1.00000
H36 H 0.33444 0.88907 0.62565 1.00000
H37 H 0.35136 0.69548 0.02126 1.00000
H38 H 0.85136 0.30452 0.47874 1.00000
H39 H 0.64864 0.30452 0.97874 1.00000
H40 H 0.14864 0.69548 0.52126 1.00000
H41 H 0.33997 0.18195 0.01665 1.00000
H42 H 0.83997 0.81805 0.48335 1.00000
H43 H 0.66003 0.81805 0.98335 1.00000
H44 H 0.16003 0.18195 0.51665 1.00000
H45 H 0.17443 0.04106 0.87691 1.00000
H46 H 0.67443 0.95894 0.62309 1.00000
H47 H 0.82557 0.95894 0.12309 1.00000
H48 H 0.32557 0.04106 0.37691 1.00000
