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CaAl5H11

Alexandria ALEX

Alex-ID: agm006574089 · Space group: P1 (#1)

Basic Information

Formula
CaAl5H11
Alex-ID
agm006574089
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
182.75
ų
Cell a
4.6079
Å
Cell b
4.9549
Å
Cell c
9.7276
Å
α angle
82.23
°
β angle
109.97
°
γ angle
118.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl5H11
Ca
1.00 · 5.9%
Al
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-0.0487
eV/atom
Corrected total energy
-57.1950
eV
Raw total energy
-57.1950
eV

Electronic Structure

Indirect band gap
0.2359
eV
Direct band gap
0.5899
eV
DOS at Fermi level
0.6094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_296_spg1

Decomposition

CaAlH5 AlH3 Al

Computed at

2024-03-03 17:17:06.707629

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: agm006574089).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006574089
data_agm006574089
_cell_length_a     4.60788
_cell_length_b     4.95495
_cell_length_c     9.72757
_cell_angle_alpha  82.22839
_cell_angle_beta   109.96858
_cell_angle_gamma  118.83209
_cell_volume       182.75179
_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 0.77238 0.14227 0.08395 1.00000
  Al1 Al 0.63197 0.89119 0.66267 1.00000
  Al2 Al 0.47421 0.05682 0.34011 1.00000
  Al3 Al 0.84047 0.64426 0.29735 1.00000
  Al4 Al 0.35879 0.26963 0.73725 1.00000
  Al5 Al 0.05733 0.65866 0.82999 1.00000
  H1 H 0.91168 0.31806 0.30924 1.00000
  H2 H 0.01794 0.32598 0.76395 1.00000
  H3 H 0.39409 0.09164 0.60532 1.00000
  H4 H 0.53864 0.80674 0.24905 1.00000
  H5 H 0.59675 0.42457 0.40952 1.00000
  H6 H 0.29830 0.53439 0.59533 1.00000
  H7 H 0.75880 0.00543 0.50943 1.00000
  H8 H 0.33856 0.18066 0.15888 1.00000
  H9 H 0.52265 0.83379 0.82688 1.00000
  H10 H 0.21173 0.66238 0.00881 1.00000
  H11 H 0.77572 0.65353 0.11226 1.00000
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