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MgTi(AlH4)2

Alexandria ALEX

Alex-ID: agm007475083 · Space group: P-1 (#2)

Basic Information

Formula
MgTi(AlH4)2
Alex-ID
agm007475083
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.25
ų
Cell a
4.6532
Å
Cell b
4.8460
Å
Cell c
5.2526
Å
α angle
70.49
°
β angle
80.26
°
γ angle
62.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi(AlH4)2
Mg
1.00 · 8.3%
Ti
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1770
eV/atom
Formation energy
-0.0943
eV/atom
Corrected total energy
-44.0298
eV
Raw total energy
-44.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2048
eV
DOS at Fermi level
1.9275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

MgH2 TiAl3 TiH2 AlH3

Computed at

2024-02-08 08:29:36

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: agm007475083).

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 agm007475083
data_agm007475083
_cell_length_a     4.65319
_cell_length_b     4.84604
_cell_length_c     5.25258
_cell_angle_alpha  70.49373
_cell_angle_beta   80.25546
_cell_angle_gamma  62.76118
_cell_volume       99.24548
_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
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.16233 0.59777 0.61257 1.00000
  Al2 Al 0.83767 0.40223 0.38743 1.00000
  H1 H 0.70845 0.82258 0.20449 1.00000
  H2 H 0.20731 0.31103 0.21064 1.00000
  H3 H 0.29155 0.17742 0.79551 1.00000
  H4 H 0.79269 0.68897 0.78936 1.00000
  H5 H 0.33947 0.70770 0.79683 1.00000
  H6 H 0.66053 0.29230 0.20317 1.00000
  H7 H 0.28628 0.83841 0.33328 1.00000
  H8 H 0.71372 0.16159 0.66672 1.00000
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