Navigation

HEAS Data Platform · Materials Science Database

MgTi

Alexandria ALEX

Alex-ID: agm005287639 · Space group: Pmmn (#59)

Basic Information

Formula
MgTi
Alex-ID
agm005287639
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
312.87
ų
Cell a
4.8227
Å
Cell b
5.0741
Å
Cell c
12.7854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi
Mg
8.00 · 50.0%
Ti
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1867
eV/atom
Formation energy
0.1867
eV/atom
Corrected total energy
-72.9283
eV
Raw total energy
-72.9283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
18.4580
Total magnetisation
5.6269
μB

Additional Information

Prototype ID

AB_2839_spg62

Decomposition

Ti Mg

Computed at

2023-05-07 07:42:36.470967

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: agm005287639).

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 agm005287639
data_agm005287639
_cell_length_a     4.82273
_cell_length_b     5.07411
_cell_length_c     12.78536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.87118
_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 0.31268 0.00000 1.00000
  Mg2 Mg 0.00000 0.81830 0.36927 1.00000
  Mg3 Mg 0.00000 0.30185 0.50000 1.00000
  Mg4 Mg 0.00000 0.81830 0.63073 1.00000
  Mg5 Mg 0.50000 0.69815 0.00000 1.00000
  Mg6 Mg 0.50000 0.18170 0.13073 1.00000
  Mg7 Mg 0.50000 0.68732 0.50000 1.00000
  Mg8 Mg 0.50000 0.18170 0.86927 1.00000
  Ti1 Ti 0.00000 0.81036 0.14274 1.00000
  Ti2 Ti 0.00000 0.32967 0.24803 1.00000
  Ti3 Ti 0.00000 0.32967 0.75197 1.00000
  Ti4 Ti 0.00000 0.81036 0.85726 1.00000
  Ti5 Ti 0.50000 0.67033 0.25197 1.00000
  Ti6 Ti 0.50000 0.18964 0.35726 1.00000
  Ti7 Ti 0.50000 0.18964 0.64274 1.00000
  Ti8 Ti 0.50000 0.67033 0.74803 1.00000
Get direct link