SrMg3AlH9
Alexandria ALEXAlex-ID: agm089986262 · Space group: P1 (#1)
Basic Information
Formula
SrMg3AlH9
Alex-ID
agm089986262
Elements
4
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
711.82
ų
Cell a
9.7170
Å
Cell b
8.9935
Å
Cell c
9.5082
Å
α angle
110.78
°
β angle
107.29
°
γ angle
98.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrMg3AlH9
Sr
4.00 · 7.1%
Mg
12.00 · 21.4%
Al
4.00 · 7.1%
H
36.00 · 64.3%
Energy & Stability
Energy above hull
0.1695
eV/atom
Formation energy
-0.1782
eV/atom
Corrected total energy
-167.4871
eV
Raw total energy
-167.4871
eV
Electronic Structure
Indirect band gap
1.0555
eV
Direct band gap
1.0946
eV
DOS at Fermi level
-0.0706
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D9_104_spg1
Decomposition
SrMgH4 Sr2AlH7 MgAl19 MgH2
Computed at
2025-05-28 05:18:04
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: agm089986262).
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 agm089986262
data_agm089986262
_cell_length_a 9.71702
_cell_length_b 8.99353
_cell_length_c 9.50818
_cell_angle_alpha 110.77847
_cell_angle_beta 107.28909
_cell_angle_gamma 98.37841
_cell_volume 711.81942
_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
Sr1 Sr 0.99625 0.90804 0.61313 1.00000
Sr2 Sr 0.49021 0.90030 0.96480 1.00000
Sr3 Sr 0.75643 0.24519 0.81961 1.00000
Sr4 Sr 0.68468 0.45260 0.45780 1.00000
Mg1 Mg 0.89321 0.16140 0.16664 1.00000
Mg2 Mg 0.41505 0.04007 0.32287 1.00000
Mg3 Mg 0.79295 0.88588 0.83867 1.00000
Mg4 Mg 0.13023 0.99228 0.03550 1.00000
Mg5 Mg 0.35220 0.12862 0.68001 1.00000
Mg6 Mg 0.98168 0.57549 0.22109 1.00000
Mg7 Mg 0.53310 0.70160 0.24073 1.00000
Mg8 Mg 0.04044 0.44895 0.50244 1.00000
Mg9 Mg 0.80005 0.80370 0.20267 1.00000
Mg10 Mg 0.59878 0.54916 0.84656 1.00000
Mg11 Mg 0.95902 0.63832 0.82891 1.00000
Mg12 Mg 0.50009 0.85853 0.54722 1.00000
Al1 Al 0.12634 0.94453 0.34519 1.00000
Al2 Al 0.33341 0.53399 0.58608 1.00000
Al3 Al 0.22739 0.71053 0.14449 1.00000
Al4 Al 0.70470 0.05466 0.43526 1.00000
H1 H 0.98276 0.05047 0.88962 1.00000
H2 H 0.85948 0.30242 0.34048 1.00000
H3 H 0.73512 0.07990 0.95828 1.00000
H4 H 0.07441 0.09691 0.21898 1.00000
H5 H 0.08169 0.26636 0.78996 1.00000
H6 H 0.20856 0.14693 0.49172 1.00000
H7 H 0.50529 0.03079 0.74857 1.00000
H8 H 0.01242 0.25375 0.71731 1.00000
H9 H 0.94343 0.34618 0.11114 1.00000
H10 H 0.71744 0.94699 0.66440 1.00000
H11 H 0.34213 0.07728 0.12980 1.00000
H12 H 0.23544 0.36569 0.11986 1.00000
H13 H 0.55873 0.34219 0.11377 1.00000
H14 H 0.49836 0.27716 0.11314 1.00000
H15 H 0.47386 0.45222 0.56530 1.00000
H16 H 0.79959 0.57058 0.04722 1.00000
H17 H 0.51965 0.32832 0.80599 1.00000
H18 H 0.24779 0.30340 0.04987 1.00000
H19 H 0.94200 0.46593 0.64101 1.00000
H20 H 0.98097 0.61629 0.43403 1.00000
H21 H 0.19852 0.62333 0.26863 1.00000
H22 H 0.51163 0.64051 0.40782 1.00000
H23 H 0.58067 0.69042 0.05231 1.00000
H24 H 0.74809 0.49066 0.75108 1.00000
H25 H 0.05544 0.57278 0.99659 1.00000
H26 H 0.93390 0.82450 0.98534 1.00000
H27 H 0.72102 0.63576 0.29206 1.00000
H28 H 0.21609 0.89601 0.51146 1.00000
H29 H 0.39174 0.58319 0.78955 1.00000
H30 H 0.62869 0.75174 0.82808 1.00000
H31 H 0.39031 0.73522 0.62809 1.00000
H32 H 0.60476 0.11731 0.28586 1.00000
H33 H 0.84297 0.72049 0.67477 1.00000
H34 H 0.13295 0.80653 0.84984 1.00000
H35 H 0.76328 0.95934 0.12366 1.00000
H36 H 0.24465 0.09858 0.80475 1.00000
