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MgTi5H2

Alexandria ALEX

Alex-ID: agm073032047 · Space group: Amm2 (#38)

Basic Information

Formula
MgTi5H2
Alex-ID
agm073032047
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
109.60
ų
Cell a
8.0593
Å
Cell b
8.0593
Å
Cell c
4.7714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi5H2
Mg
1.00 · 12.5%
Ti
5.00 · 62.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.0863
eV/atom
Corrected total energy
-48.2395
eV
Raw total energy
-48.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
9.6376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_197_spg12

Decomposition

TiH2 Mg Ti

Computed at

2024-10-28 21:38:53

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: agm073032047).

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 agm073032047
data_agm073032047
_cell_length_a     8.05929
_cell_length_b     8.05929
_cell_length_c     4.77142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.29020
_cell_volume       109.59644
_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 0.22721 0.77279 0.50000 1.00000
  Ti1 Ti 0.65885 0.34115 0.00000 1.00000
  Ti2 Ti 0.33314 0.66686 0.00000 1.00000
  Ti3 Ti 0.00391 0.99609 0.00000 1.00000
  Ti4 Ti 0.88879 0.11121 0.50000 1.00000
  Ti5 Ti 0.56281 0.43719 0.50000 1.00000
  H1 H 0.43764 0.56236 0.24956 1.00000
  H2 H 0.43764 0.56236 0.75044 1.00000
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