Sr12H5Pd3
Alexandria ALEXAlex-ID: agm001819862 · Space group: Ia-3d (#230)
Basic Information
Formula
Sr12H5Pd3
Alex-ID
agm001819862
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,383.83
ų
Cell a
14.5758
Å
Cell b
14.5758
Å
Cell c
14.5758
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr12H5Pd3
Pd
12.00 · 15.0%
H
20.00 · 25.0%
Sr
48.00 · 60.0%
Energy & Stability
Energy above hull
0.0796
eV/atom
Formation energy
-0.3828
eV/atom
Corrected total energy
-238.8324
eV
Raw total energy
-238.8324
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.5643
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C12_37_spg230
Decomposition
Sr5Pd2 Sr6Pd SrH2
Computed at
2021-07-23 22:54:44.233636
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: agm001819862).
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 agm001819862
data_agm001819862
_cell_length_a 14.57581
_cell_length_b 14.57581
_cell_length_c 14.57581
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2383.83399
_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
Pd1 Pd 0.75000 0.37500 0.12500 1.00000
Pd2 Pd 0.87500 0.75000 0.12500 1.00000
Pd3 Pd 0.37500 0.75000 0.62500 1.00000
Pd4 Pd 0.25000 0.12500 0.37500 1.00000
Pd5 Pd 0.87500 0.12500 0.25000 1.00000
Pd6 Pd 0.37500 0.62500 0.25000 1.00000
Pd7 Pd 0.62500 0.37500 0.75000 1.00000
Pd8 Pd 0.12500 0.87500 0.75000 1.00000
Pd9 Pd 0.75000 0.87500 0.62500 1.00000
Pd10 Pd 0.62500 0.25000 0.37500 1.00000
Pd11 Pd 0.12500 0.25000 0.87500 1.00000
Pd12 Pd 0.25000 0.62500 0.87500 1.00000
H1 H 0.12500 0.37500 0.25000 1.00000
H2 H 0.00000 0.50000 0.00000 1.00000
H3 H 0.00000 0.00000 0.00000 1.00000
H4 H 0.37500 0.25000 0.12500 1.00000
H5 H 0.50000 0.00000 0.50000 1.00000
H6 H 0.50000 0.50000 0.00000 1.00000
H7 H 0.12500 0.75000 0.37500 1.00000
H8 H 0.75000 0.12500 0.87500 1.00000
H9 H 0.75000 0.62500 0.37500 1.00000
H10 H 0.37500 0.12500 0.75000 1.00000
H11 H 0.62500 0.87500 0.25000 1.00000
H12 H 0.50000 0.50000 0.50000 1.00000
H13 H 0.50000 0.00000 0.00000 1.00000
H14 H 0.00000 0.00000 0.50000 1.00000
H15 H 0.25000 0.37500 0.62500 1.00000
H16 H 0.25000 0.87500 0.12500 1.00000
H17 H 0.00000 0.50000 0.50000 1.00000
H18 H 0.87500 0.25000 0.62500 1.00000
H19 H 0.62500 0.75000 0.87500 1.00000
H20 H 0.87500 0.62500 0.75000 1.00000
Sr1 Sr 0.71308 0.12388 0.02614 1.00000
Sr2 Sr 0.31306 0.52614 0.40226 1.00000
Sr3 Sr 0.97386 0.37612 0.28692 1.00000
Sr4 Sr 0.52614 0.21308 0.12388 1.00000
Sr5 Sr 0.58920 0.71308 0.68694 1.00000
Sr6 Sr 0.97386 0.59774 0.18694 1.00000
Sr7 Sr 0.31306 0.78692 0.41080 1.00000
Sr8 Sr 0.09774 0.91080 0.12388 1.00000
Sr9 Sr 0.59774 0.97386 0.68694 1.00000
Sr10 Sr 0.71308 0.58920 0.18694 1.00000
Sr11 Sr 0.78692 0.47386 0.37612 1.00000
Sr12 Sr 0.81306 0.90226 0.02614 1.00000
Sr13 Sr 0.12388 0.71308 0.52614 1.00000
Sr14 Sr 0.37612 0.40226 0.08920 1.00000
Sr15 Sr 0.08920 0.90226 0.37612 1.00000
Sr16 Sr 0.41080 0.12388 0.59774 1.00000
Sr17 Sr 0.08920 0.18694 0.21308 1.00000
Sr18 Sr 0.47386 0.68694 0.09774 1.00000
Sr19 Sr 0.81306 0.91080 0.28692 1.00000
Sr20 Sr 0.12388 0.41080 0.09774 1.00000
Sr21 Sr 0.37612 0.97386 0.78692 1.00000
Sr22 Sr 0.59774 0.62388 0.41080 1.00000
Sr23 Sr 0.90226 0.81306 0.52614 1.00000
Sr24 Sr 0.78692 0.31306 0.91080 1.00000
Sr25 Sr 0.40226 0.37612 0.58920 1.00000
Sr26 Sr 0.09774 0.18694 0.47386 1.00000
Sr27 Sr 0.21308 0.68694 0.08920 1.00000
Sr28 Sr 0.18694 0.08920 0.71308 1.00000
Sr29 Sr 0.62388 0.02614 0.21308 1.00000
Sr30 Sr 0.87612 0.58920 0.90226 1.00000
Sr31 Sr 0.52614 0.31306 0.90226 1.00000
Sr32 Sr 0.58920 0.87612 0.40226 1.00000
Sr33 Sr 0.91080 0.81306 0.78692 1.00000
Sr34 Sr 0.91080 0.09774 0.62388 1.00000
Sr35 Sr 0.87612 0.28692 0.47386 1.00000
Sr36 Sr 0.18694 0.09774 0.97386 1.00000
Sr37 Sr 0.62388 0.59774 0.91080 1.00000
Sr38 Sr 0.40226 0.02614 0.31306 1.00000
Sr39 Sr 0.28692 0.41080 0.81306 1.00000
Sr40 Sr 0.21308 0.52614 0.62388 1.00000
Sr41 Sr 0.90226 0.08920 0.87612 1.00000
Sr42 Sr 0.68694 0.21308 0.58920 1.00000
Sr43 Sr 0.47386 0.78692 0.87612 1.00000
Sr44 Sr 0.02614 0.40226 0.81306 1.00000
Sr45 Sr 0.41080 0.28692 0.31306 1.00000
Sr46 Sr 0.02614 0.62388 0.71308 1.00000
Sr47 Sr 0.68694 0.47386 0.59774 1.00000
Sr48 Sr 0.28692 0.87612 0.97386 1.00000
