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MgTi5

Alexandria ALEX

Alex-ID: agm003200747 · Space group: Amm2 (#38)

Basic Information

Formula
MgTi5
Alex-ID
agm003200747
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
107.38
ų
Cell a
7.8481
Å
Cell b
7.8481
Å
Cell c
4.8057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi5
Mg
1.00 · 16.7%
Ti
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-40.4906
eV
Raw total energy
-40.4906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
8.1746
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

Ti Mg

Computed at

2021-12-03 03:16:42.371793

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: agm003200747).

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 agm003200747
data_agm003200747
_cell_length_a     7.84810
_cell_length_b     7.84810
_cell_length_c     4.80574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.72846
_cell_volume       107.38486
_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 0.77467 0.22533 0.50000 1.00000
  Ti1 Ti 0.00070 0.99930 0.00000 1.00000
  Ti2 Ti 0.34154 0.65846 0.00000 1.00000
  Ti3 Ti 0.66154 0.33846 0.00000 1.00000
  Ti4 Ti 0.10683 0.89317 0.50000 1.00000
  Ti5 Ti 0.44806 0.55194 0.50000 1.00000
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