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CaMg(AlH3)2

Alexandria ALEX

Alex-ID: agm007692785 · Space group: P-1 (#2)

Basic Information

Formula
CaMg(AlH3)2
Alex-ID
agm007692785
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.42
ų
Cell a
4.6659
Å
Cell b
5.4528
Å
Cell c
5.1892
Å
α angle
110.68
°
β angle
87.78
°
γ angle
113.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg(AlH3)2
Ca
1.00 · 10.0%
Mg
1.00 · 10.0%
Al
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
-0.1424
eV/atom
Corrected total energy
-31.9502
eV
Raw total energy
-31.9502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3357
eV
DOS at Fermi level
1.5448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

Ca2AlH7 CaAlH5 MgAl19 MgH2

Computed at

2024-02-08 17:50:15

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: agm007692785).

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 agm007692785
data_agm007692785
_cell_length_a     4.66589
_cell_length_b     5.45282
_cell_length_c     5.18917
_cell_angle_alpha  110.68251
_cell_angle_beta   87.78074
_cell_angle_gamma  113.54480
_cell_volume       112.42306
_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 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.62536 0.44701 0.23452 1.00000
  Al2 Al 0.37464 0.55299 0.76548 1.00000
  H1 H 0.89609 0.79739 0.29841 1.00000
  H2 H 0.85647 0.28588 0.29296 1.00000
  H3 H 0.64664 0.38786 0.88302 1.00000
  H4 H 0.10391 0.20261 0.70159 1.00000
  H5 H 0.14353 0.71412 0.70704 1.00000
  H6 H 0.35336 0.61214 0.11698 1.00000
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