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CaAlH5

Alexandria ALEX

Alex-ID: agm006650737 · Space group: C2/c (#15)

Basic Information

Formula
CaAlH5
Alex-ID
agm006650737
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.44
ų
Cell a
4.9246
Å
Cell b
4.9246
Å
Cell c
6.3822
Å
α angle
83.22
°
β angle
83.22
°
γ angle
109.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAlH5
Ca
2.00 · 14.3%
Al
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.3657
eV/atom
Corrected total energy
-49.0130
eV
Raw total energy
-49.0130
eV

Electronic Structure

Indirect band gap
2.6569
eV
Direct band gap
3.1706
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_411_spg15

Decomposition

CaAlH5

Computed at

2024-09-26 07:08:16.457973

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: agm006650737).

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 agm006650737
data_agm006650737
_cell_length_a     4.92460
_cell_length_b     4.92460
_cell_length_c     6.38217
_cell_angle_alpha  83.21965
_cell_angle_beta   83.21965
_cell_angle_gamma  109.88667
_cell_volume       142.44058
_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 0.64272 0.35728 0.25000 1.00000
  Ca2 Ca 0.35728 0.64272 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24050 0.35886 0.47848 1.00000
  H2 H 0.09165 0.70787 0.09018 1.00000
  H3 H 0.35886 0.24050 0.97848 1.00000
  H4 H 0.91776 0.08224 0.25000 1.00000
  H5 H 0.29213 0.90835 0.40982 1.00000
  H6 H 0.70787 0.09165 0.59018 1.00000
  H7 H 0.08224 0.91776 0.75000 1.00000
  H8 H 0.64114 0.75950 0.02152 1.00000
  H9 H 0.90835 0.29213 0.90982 1.00000
  H10 H 0.75950 0.64114 0.52152 1.00000
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