BaLi2MgH6
Alexandria ALEXAlex-ID: agm098742243 · Space group: P1 (#1)
Basic Information
Formula
BaLi2MgH6
Alex-ID
agm098742243
Elements
4
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
718.82
ų
Cell a
5.4222
Å
Cell b
5.3678
Å
Cell c
29.1342
Å
α angle
84.44
°
β angle
94.94
°
γ angle
59.59
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaLi2MgH6
Ba
6.00 · 10.0%
Li
12.00 · 20.0%
Mg
6.00 · 10.0%
H
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0631
eV/atom
Formation energy
-0.4225
eV/atom
Corrected total energy
-186.0497
eV
Raw total energy
-186.0497
eV
Electronic Structure
Indirect band gap
2.9086
eV
Direct band gap
2.9086
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D6_3300_spg1
Decomposition
BaLiH3 Ba2Mg3H10 LiH
Computed at
2025-05-27 20:40:35
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: agm098742243).
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 agm098742243
data_agm098742243
_cell_length_a 5.42221
_cell_length_b 5.36776
_cell_length_c 29.13416
_cell_angle_alpha 84.43808
_cell_angle_beta 94.93604
_cell_angle_gamma 59.59467
_cell_volume 718.81603
_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
Ba1 Ba 0.06920 0.03130 0.21575 1.00000
Ba2 Ba 0.98338 0.11204 0.78385 1.00000
Ba3 Ba 0.73393 0.69693 0.54899 1.00000
Ba4 Ba 0.65179 0.77851 0.11729 1.00000
Ba5 Ba 0.40069 0.36454 0.88227 1.00000
Ba6 Ba 0.31643 0.44432 0.45057 1.00000
Li1 Li 0.85651 0.90520 0.33415 1.00000
Li2 Li 0.83614 0.91596 0.66396 1.00000
Li3 Li 0.52420 0.57150 0.66742 1.00000
Li4 Li 0.50212 0.58257 0.99721 1.00000
Li5 Li 0.19067 0.23762 0.00093 1.00000
Li6 Li 0.16802 0.25048 0.33055 1.00000
Li7 Li 0.94196 0.15751 0.40888 1.00000
Li8 Li 0.12112 0.97843 0.59176 1.00000
Li9 Li 0.60845 0.82562 0.74206 1.00000
Li10 Li 0.78826 0.64527 0.92503 1.00000
Li11 Li 0.27634 0.49195 0.07557 1.00000
Li12 Li 0.45526 0.31254 0.25851 1.00000
Mg1 Mg 0.02447 0.07051 0.50016 1.00000
Mg2 Mg 0.69118 0.73846 0.83336 1.00000
Mg3 Mg 0.36028 0.40488 0.16698 1.00000
Mg4 Mg 0.85550 0.92646 0.00053 1.00000
Mg5 Mg 0.52110 0.59399 0.33415 1.00000
Mg6 Mg 0.18858 0.26037 0.66735 1.00000
H1 H 0.06264 0.53947 0.20473 1.00000
H2 H 0.98797 0.60440 0.79527 1.00000
H3 H 0.56234 0.05081 0.21107 1.00000
H4 H 0.49146 0.09288 0.78940 1.00000
H5 H 0.55083 0.54349 0.20524 1.00000
H6 H 0.50249 0.59922 0.79465 1.00000
H7 H 0.72694 0.20508 0.53793 1.00000
H8 H 0.65627 0.27083 0.12872 1.00000
H9 H 0.22684 0.71626 0.54420 1.00000
H10 H 0.16001 0.75912 0.12292 1.00000
H11 H 0.21520 0.20869 0.53855 1.00000
H12 H 0.17105 0.26561 0.12831 1.00000
H13 H 0.39333 0.87312 0.87109 1.00000
H14 H 0.32106 0.93650 0.46202 1.00000
H15 H 0.89339 0.38417 0.87747 1.00000
H16 H 0.82465 0.42496 0.45617 1.00000
H17 H 0.88188 0.87631 0.87187 1.00000
H18 H 0.83564 0.93139 0.46142 1.00000
H19 H 0.87016 0.53647 0.70395 1.00000
H20 H 0.46260 0.97037 0.30001 1.00000
H21 H 0.24702 0.91497 0.70700 1.00000
H22 H 0.79931 0.26584 0.29588 1.00000
H23 H 0.57288 0.18072 0.69958 1.00000
H24 H 0.20419 0.60677 0.29423 1.00000
H25 H 0.53703 0.20278 0.03729 1.00000
H26 H 0.12999 0.63637 0.63328 1.00000
H27 H 0.91465 0.58139 0.04043 1.00000
H28 H 0.46616 0.93170 0.62909 1.00000
H29 H 0.23949 0.84745 0.03286 1.00000
H30 H 0.87122 0.27289 0.62752 1.00000
H31 H 0.20281 0.86978 0.37070 1.00000
H32 H 0.79637 0.30308 0.96656 1.00000
H33 H 0.58008 0.24829 0.37376 1.00000
H34 H 0.13297 0.59817 0.96243 1.00000
H35 H 0.90554 0.51452 0.36634 1.00000
H36 H 0.53795 0.93918 0.96078 1.00000
