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MgAl2CdH8

Alexandria ALEX

Alex-ID: agm007482191 · Space group: R-3m (#166)

Basic Information

Formula
MgAl2CdH8
Alex-ID
agm007482191
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.74
ų
Cell a
5.1691
Å
Cell b
5.1691
Å
Cell c
7.3869
Å
α angle
69.76
°
β angle
69.76
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2CdH8
Mg
1.00 · 8.3%
Al
2.00 · 16.7%
Cd
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-36.1933
eV
Raw total energy
-36.1933
eV

Electronic Structure

Indirect band gap
1.5950
eV
Direct band gap
2.0385
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

AlH3 MgH2 Cd

Computed at

2024-02-09 03:31:29

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: agm007482191).

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 agm007482191
data_agm007482191
_cell_length_a     5.16911
_cell_length_b     5.16911
_cell_length_c     7.38691
_cell_angle_alpha  69.75545
_cell_angle_beta   69.75545
_cell_angle_gamma  60.03118
_cell_volume       156.73969
_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 0.50000 1.00000
  Al1 Al 0.28953 0.28953 0.63361 1.00000
  Al2 Al 0.71047 0.71047 0.36639 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  H1 H 0.90862 0.90862 0.29484 1.00000
  H2 H 0.63061 0.63061 0.60810 1.00000
  H3 H 0.09138 0.09138 0.70516 1.00000
  H4 H 0.36939 0.36939 0.39190 1.00000
  H5 H 0.61480 0.09146 0.70516 1.00000
  H6 H 0.38520 0.90854 0.29484 1.00000
  H7 H 0.09146 0.61480 0.70516 1.00000
  H8 H 0.90854 0.38520 0.29484 1.00000
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