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Mg5TiH5

Alexandria ALEX

Alex-ID: agm007338192 · Space group: C2/m (#12)

Basic Information

Formula
Mg5TiH5
Alex-ID
agm007338192
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.09
ų
Cell a
5.4310
Å
Cell b
5.4310
Å
Cell c
8.3975
Å
α angle
68.86
°
β angle
68.86
°
γ angle
38.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5TiH5
Mg
5.00 · 45.5%
Ti
1.00 · 9.1%
H
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.1407
eV/atom
Corrected total energy
-33.6142
eV
Raw total energy
-33.6142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_31_spg12

Decomposition

TiH2 Mg MgH2

Computed at

2024-02-08 08:59:42

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: agm007338192).

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 agm007338192
data_agm007338192
_cell_length_a     5.43101
_cell_length_b     5.43101
_cell_length_c     8.39752
_cell_angle_alpha  68.85539
_cell_angle_beta   68.85539
_cell_angle_gamma  38.36829
_cell_volume       142.09045
_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 0.33484 0.33484 0.33532 1.00000
  Mg2 Mg 0.34085 0.34085 0.83666 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.65915 0.65915 0.16334 1.00000
  Mg5 Mg 0.66516 0.66516 0.66468 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16116 0.16116 0.05594 1.00000
  H2 H 0.16253 0.16253 0.79082 1.00000
  H3 H 0.50000 0.50000 0.00000 1.00000
  H4 H 0.83747 0.83747 0.20918 1.00000
  H5 H 0.83884 0.83884 0.94406 1.00000
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