CaAl3H8
Alexandria ALEXAlex-ID: agm097579397 · Space group: Aea2 (#41)
Basic Information
Formula
CaAl3H8
Alex-ID
agm097579397
Elements
3
Sites
48
Space group
Aea2 (#41)
Crystal system
orthorhombic
Volume
512.56
ų
Cell a
7.6904
Å
Cell b
6.7328
Å
Cell c
12.5279
Å
α angle
90.00
°
β angle
127.80
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaAl3H8
Ca
4.00 · 8.3%
Al
12.00 · 25.0%
H
32.00 · 66.7%
Energy & Stability
Energy above hull
0.1728
eV/atom
Formation energy
-0.0942
eV/atom
Corrected total energy
-161.1472
eV
Raw total energy
-161.1472
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.7595
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C8_1110_spg41
Decomposition
CaAlH5 AlH3 Al
Computed at
2025-04-28 18:21:55
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: agm097579397).
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 agm097579397
data_agm097579397
_cell_length_a 7.69042
_cell_length_b 6.73280
_cell_length_c 12.52790
_cell_angle_alpha 90.00000
_cell_angle_beta 127.79803
_cell_angle_gamma 90.00000
_cell_volume 512.56388
_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
Ca1 Ca 0.80170 0.99865 0.99979 1.00000
Ca2 Ca 0.30262 0.49746 0.50064 1.00000
Ca3 Ca 0.30262 0.50254 0.00064 1.00000
Ca4 Ca 0.80170 0.00135 0.49979 1.00000
Al1 Al 0.32827 0.89000 0.23840 1.00000
Al2 Al 0.85087 0.11116 0.76152 1.00000
Al3 Al 0.35140 0.39019 0.26168 1.00000
Al4 Al 0.82815 0.61131 0.73851 1.00000
Al5 Al 0.82815 0.38869 0.23851 1.00000
Al6 Al 0.35140 0.60981 0.76168 1.00000
Al7 Al 0.85087 0.88884 0.26152 1.00000
Al8 Al 0.32827 0.11000 0.73840 1.00000
Al9 Al 0.23440 0.00236 0.99916 1.00000
Al10 Al 0.73459 0.50105 0.49931 1.00000
Al11 Al 0.73459 0.49895 0.99931 1.00000
Al12 Al 0.23440 0.99764 0.49916 1.00000
H1 H 0.70785 0.81753 0.10367 1.00000
H2 H 0.50139 0.18096 0.89624 1.00000
H3 H 0.00088 0.31659 0.39615 1.00000
H4 H 0.20834 0.67992 0.60363 1.00000
H5 H 0.20834 0.32008 0.10363 1.00000
H6 H 0.00088 0.68341 0.89615 1.00000
H7 H 0.50139 0.81904 0.39624 1.00000
H8 H 0.70785 0.18247 0.60367 1.00000
H9 H 0.90073 0.68104 0.02864 1.00000
H10 H 0.84512 0.31625 0.97275 1.00000
H11 H 0.34451 0.18008 0.47204 1.00000
H12 H 0.39985 0.81533 0.52791 1.00000
H13 H 0.39985 0.18467 0.02791 1.00000
H14 H 0.34451 0.81992 0.97204 1.00000
H15 H 0.84512 0.68375 0.47275 1.00000
H16 H 0.90073 0.31896 0.52864 1.00000
H17 H 0.63279 0.91625 0.26741 1.00000
H18 H 0.09849 0.08346 0.73272 1.00000
H19 H 0.59873 0.41685 0.23313 1.00000
H20 H 0.13352 0.58407 0.76786 1.00000
H21 H 0.13352 0.41593 0.26786 1.00000
H22 H 0.59873 0.58315 0.73313 1.00000
H23 H 0.09849 0.91654 0.23272 1.00000
H24 H 0.63279 0.08375 0.76741 1.00000
H25 H 0.32210 0.64154 0.19078 1.00000
H26 H 0.93897 0.36051 0.80880 1.00000
H27 H 0.43906 0.14094 0.30841 1.00000
H28 H 0.82121 0.86001 0.69042 1.00000
H29 H 0.82121 0.13999 0.19042 1.00000
H30 H 0.43906 0.85906 0.80841 1.00000
H31 H 0.93897 0.63949 0.30880 1.00000
H32 H 0.32210 0.35846 0.69078 1.00000
