Cs4SrH6
Alexandria ALEXAlex-ID: agm071520185 · Space group: P4_332 (#212)
Basic Information
Formula
Cs4SrH6
Alex-ID
agm071520185
Elements
3
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,852.13
ų
Cell a
12.2807
Å
Cell b
12.2807
Å
Cell c
12.2807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4SrH6
Cs
16.00 · 36.4%
Sr
4.00 · 9.1%
H
24.00 · 54.5%
Energy & Stability
Energy above hull
0.1274
eV/atom
Formation energy
-0.2111
eV/atom
Corrected total energy
-107.5044
eV
Raw total energy
-107.5044
eV
Electronic Structure
Indirect band gap
2.1938
eV
Direct band gap
2.2000
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C6_861_spg212
Decomposition
SrH2 CsH
Computed at
2024-09-10 02:18:07.641637
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: agm071520185).
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 agm071520185
data_agm071520185
_cell_length_a 12.28072
_cell_length_b 12.28072
_cell_length_c 12.28072
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1852.12911
_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
Cs1 Cs 0.62500 0.62500 0.62500 1.00000
Cs2 Cs 0.87500 0.37500 0.12500 1.00000
Cs3 Cs 0.37500 0.12500 0.87500 1.00000
Cs4 Cs 0.12500 0.87500 0.37500 1.00000
Cs5 Cs 0.62500 0.86534 0.38466 1.00000
Cs6 Cs 0.87500 0.13466 0.88466 1.00000
Cs7 Cs 0.37500 0.36534 0.11534 1.00000
Cs8 Cs 0.12500 0.63466 0.61534 1.00000
Cs9 Cs 0.38466 0.62500 0.86534 1.00000
Cs10 Cs 0.88466 0.87500 0.13466 1.00000
Cs11 Cs 0.11534 0.37500 0.36534 1.00000
Cs12 Cs 0.61534 0.12500 0.63466 1.00000
Cs13 Cs 0.86534 0.38466 0.62500 1.00000
Cs14 Cs 0.13466 0.88466 0.87500 1.00000
Cs15 Cs 0.36534 0.11534 0.37500 1.00000
Cs16 Cs 0.63466 0.61534 0.12500 1.00000
Sr1 Sr 0.12500 0.12500 0.12500 1.00000
Sr2 Sr 0.37500 0.87500 0.62500 1.00000
Sr3 Sr 0.87500 0.62500 0.37500 1.00000
Sr4 Sr 0.62500 0.37500 0.87500 1.00000
H1 H 0.67168 0.63928 0.37086 1.00000
H2 H 0.82832 0.36072 0.87086 1.00000
H3 H 0.32832 0.13928 0.12914 1.00000
H4 H 0.17168 0.86072 0.62914 1.00000
H5 H 0.37086 0.67168 0.63928 1.00000
H6 H 0.87086 0.82832 0.36072 1.00000
H7 H 0.12914 0.32832 0.13928 1.00000
H8 H 0.62914 0.17168 0.86072 1.00000
H9 H 0.63928 0.37086 0.67168 1.00000
H10 H 0.36072 0.87086 0.82832 1.00000
H11 H 0.13928 0.12914 0.32832 1.00000
H12 H 0.86072 0.62914 0.17168 1.00000
H13 H 0.88928 0.42168 0.37914 1.00000
H14 H 0.61072 0.57832 0.87914 1.00000
H15 H 0.38928 0.07832 0.62086 1.00000
H16 H 0.11072 0.92168 0.12086 1.00000
H17 H 0.92168 0.12086 0.11072 1.00000
H18 H 0.07832 0.62086 0.38928 1.00000
H19 H 0.57832 0.87914 0.61072 1.00000
H20 H 0.42168 0.37914 0.88928 1.00000
H21 H 0.62086 0.38928 0.07832 1.00000
H22 H 0.12086 0.11072 0.92168 1.00000
H23 H 0.37914 0.88928 0.42168 1.00000
H24 H 0.87914 0.61072 0.57832 1.00000
