Sr3Li5H12
Alexandria ALEXAlex-ID: agm001254652 · Space group: Ia-3d (#230)
Basic Information
Formula
Sr3Li5H12
Alex-ID
agm001254652
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,019.67
ų
Cell a
10.9823
Å
Cell b
10.9823
Å
Cell c
10.9823
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr3Li5H12
Sr
12.00 · 15.0%
Li
20.00 · 25.0%
H
48.00 · 60.0%
Energy & Stability
Energy above hull
0.1772
eV/atom
Formation energy
-0.3653
eV/atom
Corrected total energy
-243.2812
eV
Raw total energy
-243.2812
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4042
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C12_37_spg230
Decomposition
SrLiH3 LiH9 LiH
Computed at
2021-07-04 01:40:34.672985
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: agm001254652).
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 agm001254652
data_agm001254652
_cell_length_a 10.98232
_cell_length_b 10.98232
_cell_length_c 10.98232
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1019.67053
_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 0.75000 0.37500 0.12500 1.00000
Sr2 Sr 0.87500 0.75000 0.12500 1.00000
Sr3 Sr 0.37500 0.75000 0.62500 1.00000
Sr4 Sr 0.25000 0.12500 0.37500 1.00000
Sr5 Sr 0.87500 0.12500 0.25000 1.00000
Sr6 Sr 0.37500 0.62500 0.25000 1.00000
Sr7 Sr 0.62500 0.37500 0.75000 1.00000
Sr8 Sr 0.12500 0.87500 0.75000 1.00000
Sr9 Sr 0.75000 0.87500 0.62500 1.00000
Sr10 Sr 0.62500 0.25000 0.37500 1.00000
Sr11 Sr 0.12500 0.25000 0.87500 1.00000
Sr12 Sr 0.25000 0.62500 0.87500 1.00000
Li1 Li 0.12500 0.37500 0.25000 1.00000
Li2 Li 0.00000 0.50000 0.00000 1.00000
Li3 Li 0.00000 0.00000 0.00000 1.00000
Li4 Li 0.37500 0.25000 0.12500 1.00000
Li5 Li 0.50000 0.00000 0.50000 1.00000
Li6 Li 0.50000 0.50000 0.00000 1.00000
Li7 Li 0.12500 0.75000 0.37500 1.00000
Li8 Li 0.75000 0.12500 0.87500 1.00000
Li9 Li 0.75000 0.62500 0.37500 1.00000
Li10 Li 0.37500 0.12500 0.75000 1.00000
Li11 Li 0.62500 0.87500 0.25000 1.00000
Li12 Li 0.50000 0.50000 0.50000 1.00000
Li13 Li 0.50000 0.00000 0.00000 1.00000
Li14 Li 0.00000 0.00000 0.50000 1.00000
Li15 Li 0.25000 0.37500 0.62500 1.00000
Li16 Li 0.25000 0.87500 0.12500 1.00000
Li17 Li 0.00000 0.50000 0.50000 1.00000
Li18 Li 0.87500 0.25000 0.62500 1.00000
Li19 Li 0.62500 0.75000 0.87500 1.00000
Li20 Li 0.87500 0.62500 0.75000 1.00000
H1 H 0.70494 0.12031 0.02577 1.00000
H2 H 0.32082 0.52577 0.40546 1.00000
H3 H 0.97423 0.37969 0.29506 1.00000
H4 H 0.52577 0.20494 0.12031 1.00000
H5 H 0.58463 0.70494 0.67918 1.00000
H6 H 0.97423 0.59454 0.17918 1.00000
H7 H 0.32082 0.79506 0.41537 1.00000
H8 H 0.09454 0.91537 0.12031 1.00000
H9 H 0.59454 0.97423 0.67918 1.00000
H10 H 0.70494 0.58463 0.17918 1.00000
H11 H 0.79506 0.47423 0.37969 1.00000
H12 H 0.82082 0.90546 0.02577 1.00000
H13 H 0.12031 0.70494 0.52577 1.00000
H14 H 0.37969 0.40546 0.08463 1.00000
H15 H 0.08463 0.90546 0.37969 1.00000
H16 H 0.41537 0.12031 0.59454 1.00000
H17 H 0.08463 0.17918 0.20494 1.00000
H18 H 0.47423 0.67918 0.09454 1.00000
H19 H 0.82082 0.91537 0.29506 1.00000
H20 H 0.12031 0.41537 0.09454 1.00000
H21 H 0.37969 0.97423 0.79506 1.00000
H22 H 0.59454 0.62031 0.41537 1.00000
H23 H 0.90546 0.82082 0.52577 1.00000
H24 H 0.79506 0.32082 0.91537 1.00000
H25 H 0.40546 0.37969 0.58463 1.00000
H26 H 0.09454 0.17918 0.47423 1.00000
H27 H 0.20494 0.67918 0.08463 1.00000
H28 H 0.17918 0.08463 0.70494 1.00000
H29 H 0.62031 0.02577 0.20494 1.00000
H30 H 0.87969 0.58463 0.90546 1.00000
H31 H 0.52577 0.32082 0.90546 1.00000
H32 H 0.58463 0.87969 0.40546 1.00000
H33 H 0.91537 0.82082 0.79506 1.00000
H34 H 0.91537 0.09454 0.62031 1.00000
H35 H 0.87969 0.29506 0.47423 1.00000
H36 H 0.17918 0.09454 0.97423 1.00000
H37 H 0.62031 0.59454 0.91537 1.00000
H38 H 0.40546 0.02577 0.32082 1.00000
H39 H 0.29506 0.41537 0.82082 1.00000
H40 H 0.20494 0.52577 0.62031 1.00000
H41 H 0.90546 0.08463 0.87969 1.00000
H42 H 0.67918 0.20494 0.58463 1.00000
H43 H 0.47423 0.79506 0.87969 1.00000
H44 H 0.02577 0.40546 0.82082 1.00000
H45 H 0.41537 0.29506 0.32082 1.00000
H46 H 0.02577 0.62031 0.70494 1.00000
H47 H 0.67918 0.47423 0.59454 1.00000
H48 H 0.29506 0.87969 0.97423 1.00000
