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MgAl(CdH4)2

Alexandria ALEX

Alex-ID: agm007256477 · Space group: P-1 (#2)

Basic Information

Formula
MgAl(CdH4)2
Alex-ID
agm007256477
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
139.10
ų
Cell a
4.7355
Å
Cell b
5.6716
Å
Cell c
5.2968
Å
α angle
93.92
°
β angle
79.06
°
γ angle
94.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl(CdH4)2
Mg
1.00 · 8.3%
Al
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
0.0505
eV/atom
Corrected total energy
-32.4989
eV
Raw total energy
-32.4989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1147_spg12

Decomposition

MgH6 AlH3 MgH2 Cd

Computed at

2024-02-08 08:53:33

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: agm007256477).

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 agm007256477
data_agm007256477
_cell_length_a     4.73548
_cell_length_b     5.67165
_cell_length_c     5.29681
_cell_angle_alpha  93.91583
_cell_angle_beta   79.06061
_cell_angle_gamma  94.14012
_cell_volume       139.09536
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.36985 0.28329 0.40429 1.00000
  Cd2 Cd 0.63015 0.71671 0.59571 1.00000
  H1 H 0.77720 0.27256 0.16989 1.00000
  H2 H 0.20409 0.27422 0.80606 1.00000
  H3 H 0.22099 0.51808 0.22419 1.00000
  H4 H 0.22280 0.72744 0.83011 1.00000
  H5 H 0.79591 0.72578 0.19394 1.00000
  H6 H 0.77901 0.48192 0.77581 1.00000
  H7 H 0.23313 0.00680 0.26224 1.00000
  H8 H 0.76687 0.99320 0.73776 1.00000
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