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MgTi

Alexandria ALEX

Alex-ID: agm005509745 · Space group: Pmma (#51)

Basic Information

Formula
MgTi
Alex-ID
agm005509745
Elements
2
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
234.17
ų
Cell a
4.3312
Å
Cell b
4.0147
Å
Cell c
13.4670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi
Mg
6.00 · 50.0%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
0.1090
eV/atom
Corrected total energy
-55.6286
eV
Raw total energy
-55.6286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.6928
Total magnetisation
1.8999
μB

Additional Information

Prototype ID

AB_2613_spg59

Decomposition

Ti Mg

Computed at

2023-04-19 09:14:29

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: agm005509745).

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 agm005509745
data_agm005509745
_cell_length_a     4.33115
_cell_length_b     4.01474
_cell_length_c     13.46698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.16989
_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 0.91667 0.25380 1.00000
  Mg2 Mg 0.00000 0.91668 0.91682 1.00000
  Mg3 Mg 0.50000 0.41668 0.25164 1.00000
  Mg4 Mg 0.00000 0.41668 0.08318 1.00000
  Mg5 Mg 0.00000 0.41667 0.74620 1.00000
  Mg6 Mg 0.50000 0.91668 0.74836 1.00000
  Ti1 Ti 0.00000 0.91668 0.56849 1.00000
  Ti2 Ti 0.50000 0.41668 0.57095 1.00000
  Ti3 Ti 0.50000 0.41668 0.92732 1.00000
  Ti4 Ti 0.00000 0.41668 0.43151 1.00000
  Ti5 Ti 0.50000 0.91668 0.42905 1.00000
  Ti6 Ti 0.50000 0.91668 0.07268 1.00000
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