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Ca(AlH4)2

Alexandria ALEX

Alex-ID: agm089998239 · Space group: I4_1/a (#88)

Alexandria Database API

Basic Information

Formula
Ca(AlH4)2
Alex-ID
agm089998239
Elements
3
Sites
22
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
201.19
ų
Cell a
6.3937
Å
Cell b
6.3937
Å
Cell c
6.3937
Å
α angle
109.32
°
β angle
109.32
°
γ angle
109.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AlH4)2
Ca
2.00 · 9.1%
Al
4.00 · 18.2%
H
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.1976
eV/atom
Corrected total energy
-75.1693
eV
Raw total energy
-75.1693
eV

Electronic Structure

Indirect band gap
2.9456
eV
Direct band gap
3.1374
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_94_spg109

Decomposition

CaAlH5 AlH3

Computed at

2025-05-27 06:22:28

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: agm089998239).

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 agm089998239
data_agm089998239
_cell_length_a     6.39365
_cell_length_b     6.39365
_cell_length_c     6.39365
_cell_angle_alpha  109.31533
_cell_angle_beta   109.31533
_cell_angle_gamma  109.78346
_cell_volume       201.19421
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.37500 0.12500 0.25000 1.00000
  Al2 Al 0.87500 0.12500 0.25000 1.00000
  Al3 Al 0.87500 0.12500 0.75000 1.00000
  Al4 Al 0.87500 0.62500 0.75000 1.00000
  H1 H 0.63787 0.43147 0.41999 1.00000
  H2 H 0.18147 0.26148 0.29359 1.00000
  H3 H 0.01148 0.21789 0.58001 1.00000
  H4 H 0.96789 0.88787 0.70641 1.00000
  H5 H 0.11213 0.81853 0.08001 1.00000
  H6 H 0.56853 0.98852 0.20641 1.00000
  H7 H 0.73852 0.03211 0.91999 1.00000
  H8 H 0.78211 0.36213 0.79359 1.00000
  H9 H 0.86912 0.85182 0.23815 1.00000
  H10 H 0.60182 0.86367 0.48271 1.00000
  H11 H 0.61367 0.63096 0.76185 1.00000
  H12 H 0.38096 0.11912 0.51729 1.00000
  H13 H 0.88088 0.39818 0.26185 1.00000
  H14 H 0.14818 0.38633 0.01729 1.00000
  H15 H 0.13633 0.61904 0.73815 1.00000
  H16 H 0.36904 0.13088 0.98271 1.00000
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