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Mg2Ti

Alexandria ALEX

Alex-ID: agm005470525 · Space group: P-62m (#189)

Basic Information

Formula
Mg2Ti
Alex-ID
agm005470525
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
124.38
ų
Cell a
5.3224
Å
Cell b
5.3224
Å
Cell c
5.0698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ti
Mg
4.00 · 66.7%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
0.1949
eV/atom
Corrected total energy
-20.9991
eV
Raw total energy
-20.9991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7805
Total magnetisation
3.7840
μB

Additional Information

Prototype ID

AB2_84_spg63

Decomposition

Ti Mg

Computed at

2023-03-21 11:15:21.968410

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: agm005470525).

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 agm005470525
data_agm005470525
_cell_length_a     5.32240
_cell_length_b     5.32240
_cell_length_c     5.06984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       124.37703
_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 0.65449 0.00000 0.00000 1.00000
  Mg2 Mg 0.34551 0.34551 0.00000 1.00000
  Mg3 Mg 0.00000 0.65449 0.00000 1.00000
  Mg4 Mg 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.66667 0.33333 0.50000 1.00000
  Ti2 Ti 0.33333 0.66667 0.50000 1.00000
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