Navigation

HEAS Data Platform · Materials Science Database

Ca2AlH3

Alexandria ALEX

Alex-ID: agm007376239 · Space group: Immm (#71)

Basic Information

Formula
Ca2AlH3
Alex-ID
agm007376239
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.00
ų
Cell a
6.8033
Å
Cell b
6.8033
Å
Cell c
4.7423
Å
α angle
69.64
°
β angle
110.36
°
γ angle
114.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AlH3
Ca
4.00 · 33.3%
Al
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2911
eV/atom
Formation energy
-0.2852
eV/atom
Corrected total energy
-38.3598
eV
Raw total energy
-38.3598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
2.6692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_851_spg12

Decomposition

CaAl2 CaH2

Computed at

2025-04-29 16:09:45

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: agm007376239).

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 agm007376239
data_agm007376239
_cell_length_a     6.80334
_cell_length_b     6.80334
_cell_length_c     4.74226
_cell_angle_alpha  69.63972
_cell_angle_beta   110.36028
_cell_angle_gamma  114.37504
_cell_volume       181.99638
_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 0.22216 0.22216 0.00000 1.00000
  Ca2 Ca 0.77784 0.77784 0.00000 1.00000
  Ca3 Ca 0.68306 0.31694 0.68295 1.00000
  Ca4 Ca 0.31694 0.68306 0.31705 1.00000
  Al1 Al 0.13924 0.86076 0.63931 1.00000
  Al2 Al 0.86076 0.13924 0.36069 1.00000
  H1 H 0.56637 0.12485 0.22093 1.00000
  H2 H 0.31668 0.31668 0.50000 1.00000
  H3 H 0.12485 0.56637 0.77907 1.00000
  H4 H 0.87515 0.43363 0.22093 1.00000
  H5 H 0.68332 0.68332 0.50000 1.00000
  H6 H 0.43363 0.87515 0.77907 1.00000
Get direct link