Navigation

HEAS Data Platform · Materials Science Database

MgAl2SiH2

Alexandria ALEX

Alex-ID: agm006846728 · Space group: P2_1/m (#11)

Basic Information

Formula
MgAl2SiH2
Alex-ID
agm006846728
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
162.22
ų
Cell a
5.3579
Å
Cell b
5.5982
Å
Cell c
6.1175
Å
α angle
62.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2SiH2
Mg
2.00 · 16.7%
Al
4.00 · 33.3%
Si
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2569
eV/atom
Formation energy
0.1179
eV/atom
Corrected total energy
-40.5619
eV
Raw total energy
-40.5619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
1.5310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_208_spg11

Decomposition

MgH2 Si Al

Computed at

2024-01-27 11:34:35.316503

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: agm006846728).

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 agm006846728
data_agm006846728
_cell_length_a     5.35794
_cell_length_b     5.59822
_cell_length_c     6.11748
_cell_angle_alpha  62.13621
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.21959
_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 0.75000 0.13015 0.31225 1.00000
  Mg2 Mg 0.25000 0.86985 0.68775 1.00000
  Al1 Al 0.50556 0.32951 0.78046 1.00000
  Al2 Al 0.99444 0.32951 0.78046 1.00000
  Al3 Al 0.00556 0.67049 0.21954 1.00000
  Al4 Al 0.49444 0.67049 0.21954 1.00000
  Si1 Si 0.25000 0.17382 0.17712 1.00000
  Si2 Si 0.75000 0.82618 0.82288 1.00000
  H1 H 0.25000 0.21766 0.65528 1.00000
  H2 H 0.25000 0.58002 0.61678 1.00000
  H3 H 0.75000 0.78234 0.34472 1.00000
  H4 H 0.75000 0.41998 0.38322 1.00000
Get direct link