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Mg(Ti4H3)2

Alexandria ALEX

Alex-ID: agm072960243 · Space group: R-3 (#148)

Basic Information

Formula
Mg(Ti4H3)2
Alex-ID
agm072960243
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
166.75
ų
Cell a
5.5378
Å
Cell b
5.5378
Å
Cell c
5.5378
Å
α angle
96.07
°
β angle
96.07
°
γ angle
96.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Ti4H3)2
Mg
1.00 · 6.7%
Ti
8.00 · 53.3%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.2629
eV/atom
Corrected total energy
-88.1355
eV
Raw total energy
-88.1355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.7539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

TiH2 Mg Ti

Computed at

2024-10-06 09:14:18.117622

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: agm072960243).

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 agm072960243
data_agm072960243
_cell_length_a     5.53782
_cell_length_b     5.53782
_cell_length_c     5.53782
_cell_angle_alpha  96.07441
_cell_angle_beta   96.07441
_cell_angle_gamma  96.07441
_cell_volume       166.74933
_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 0.33944 0.33944 0.33944 1.00000
  Ti2 Ti 0.66056 0.66056 0.66056 1.00000
  Ti3 Ti 0.14259 0.50049 0.79645 1.00000
  Ti4 Ti 0.79645 0.14259 0.50049 1.00000
  Ti5 Ti 0.50049 0.79645 0.14259 1.00000
  Ti6 Ti 0.85741 0.49951 0.20355 1.00000
  Ti7 Ti 0.20355 0.85741 0.49951 1.00000
  Ti8 Ti 0.49951 0.20355 0.85741 1.00000
  H1 H 0.61161 0.18455 0.19674 1.00000
  H2 H 0.19674 0.61161 0.18455 1.00000
  H3 H 0.18455 0.19674 0.61161 1.00000
  H4 H 0.38839 0.81545 0.80326 1.00000
  H5 H 0.80326 0.38839 0.81545 1.00000
  H6 H 0.81545 0.80326 0.38839 1.00000
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