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MgTiH6

Alexandria ALEX

Alex-ID: agm076184816 · Space group: C2 (#5)

Basic Information

Formula
MgTiH6
Alex-ID
agm076184816
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
51.05
ų
Cell a
3.3923
Å
Cell b
3.3894
Å
Cell c
5.5277
Å
α angle
91.14
°
β angle
74.31
°
γ angle
58.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTiH6
Mg
1.00 · 12.5%
Ti
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
-0.1921
eV/atom
Corrected total energy
-30.4644
eV
Raw total energy
-30.4644
eV

Electronic Structure

Indirect band gap
0.6579
eV
Direct band gap
1.1270
eV
DOS at Fermi level
-0.0167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1099_spg12

Decomposition

MgH6 TiH2 MgH2

Computed at

2025-06-26 02:02:32

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: agm076184816).

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 agm076184816
data_agm076184816
_cell_length_a     3.39232
_cell_length_b     3.38943
_cell_length_c     5.52773
_cell_angle_alpha  91.13749
_cell_angle_beta   74.30917
_cell_angle_gamma  58.32722
_cell_volume       51.04979
_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 0.63865 0.92753 0.28538 1.00000
  Ti1 Ti 0.57325 0.49186 0.78510 1.00000
  H1 H 0.20582 0.73107 0.59479 1.00000
  H2 H 0.39673 0.52271 0.14577 1.00000
  H3 H 0.52813 0.00772 0.64876 1.00000
  H4 H 0.14056 0.05224 0.97242 1.00000
  H5 H 0.90578 0.30679 0.42438 1.00000
  H6 H 0.91852 0.67679 0.92070 1.00000
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