Li2MnGaH8
Alexandria ALEXAlex-ID: agm098946217 · Space group: P1 (#1)
Basic Information
Formula
Li2MnGaH8
Alex-ID
agm098946217
Elements
4
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
424.29
ų
Cell a
6.2209
Å
Cell b
7.1036
Å
Cell c
9.7104
Å
α angle
81.65
°
β angle
88.90
°
γ angle
91.58
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2MnGaH8
Li
8.00 · 16.7%
Mn
4.00 · 8.3%
Ga
4.00 · 8.3%
H
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0476
eV/atom
Formation energy
-0.1748
eV/atom
Corrected total energy
-176.1661
eV
Raw total energy
-176.1661
eV
Electronic Structure
Indirect band gap
0.5241
eV
Direct band gap
0.5297
eV
DOS at Fermi level
-0.2164
Total magnetisation
1.9159
μB
Additional Information
Prototype ID
ABC2D8_2697_spg1
Decomposition
LiH9 Li2MnGaH6 MnGa4 MnH2
Computed at
2025-05-28 23:22:22
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: agm098946217).
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 agm098946217
data_agm098946217
_cell_length_a 6.22091
_cell_length_b 7.10362
_cell_length_c 9.71041
_cell_angle_alpha 81.65188
_cell_angle_beta 88.90193
_cell_angle_gamma 91.57694
_cell_volume 424.28848
_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 0.00545 0.76384 0.99011 1.00000
Li2 Li 0.62848 0.88770 0.66288 1.00000
Li3 Li 0.97879 0.36331 0.53849 1.00000
Li4 Li 0.52143 0.06358 0.31855 1.00000
Li5 Li 0.72095 0.70615 0.27393 1.00000
Li6 Li 0.23370 0.79451 0.48803 1.00000
Li7 Li 0.28585 0.17762 0.87370 1.00000
Li8 Li 0.75577 0.19403 0.03620 1.00000
Mn1 Mn 0.58153 0.83509 0.99128 1.00000
Mn2 Mn 0.69146 0.22396 0.77241 1.00000
Mn3 Mn 0.34968 0.19032 0.54896 1.00000
Mn4 Mn 0.29902 0.76372 0.20543 1.00000
Ga1 Ga 0.04546 0.99942 0.22607 1.00000
Ga2 Ga 0.42210 0.49892 0.09030 1.00000
Ga3 Ga 0.06827 0.99838 0.68542 1.00000
Ga4 Ga 0.57762 0.46268 0.58131 1.00000
H1 H 0.98788 0.21297 0.15394 1.00000
H2 H 0.26582 0.41110 0.98355 1.00000
H3 H 0.97647 0.80223 0.62994 1.00000
H4 H 0.76383 0.54199 0.45363 1.00000
H5 H 0.56547 0.31493 0.15415 1.00000
H6 H 0.82191 0.95554 0.33000 1.00000
H7 H 0.48297 0.66702 0.61079 1.00000
H8 H 0.12774 0.93527 0.84609 1.00000
H9 H 0.90804 0.20996 0.85416 1.00000
H10 H 0.21435 0.28184 0.65941 1.00000
H11 H 0.14598 0.67488 0.33059 1.00000
H12 H 0.47214 0.70551 0.88548 1.00000
H13 H 0.57699 0.21465 0.47587 1.00000
H14 H 0.82579 0.11386 0.65768 1.00000
H15 H 0.42651 0.83005 0.85950 1.00000
H16 H 0.29915 0.86458 0.04130 1.00000
H17 H 0.75952 0.81991 0.87616 1.00000
H18 H 0.82389 0.40846 0.70405 1.00000
H19 H 0.32907 0.22569 0.39017 1.00000
H20 H 0.10277 0.64138 0.15968 1.00000
H21 H 0.43541 0.79301 0.33780 1.00000
H22 H 0.12768 0.14740 0.48501 1.00000
H23 H 0.51375 0.35782 0.80859 1.00000
H24 H 0.79251 0.91029 0.06624 1.00000
H25 H 0.70922 0.36676 0.87541 1.00000
H26 H 0.31066 0.40244 0.48406 1.00000
H27 H 0.38376 0.55848 0.26596 1.00000
H28 H 0.69781 0.63921 0.04011 1.00000
H29 H 0.41587 0.98256 0.52503 1.00000
H30 H 0.48113 0.11001 0.70057 1.00000
H31 H 0.57629 0.07588 0.91810 1.00000
H32 H 0.51403 0.90108 0.15390 1.00000
