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MgTi3

Alexandria ALEX

Alex-ID: agm005494580 · Space group: Pmmn (#59)

Basic Information

Formula
MgTi3
Alex-ID
agm005494580
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
143.96
ų
Cell a
4.7596
Å
Cell b
5.1908
Å
Cell c
5.8269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi3
Mg
2.00 · 25.0%
Ti
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
0.1333
eV/atom
Corrected total energy
-49.4927
eV
Raw total energy
-49.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
9.9630
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Ti Mg

Computed at

2023-03-19 01:55:42.176389

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: agm005494580).

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 agm005494580
data_agm005494580
_cell_length_a     4.75959
_cell_length_b     5.19079
_cell_length_c     5.82689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.95955
_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 0.84293 0.00000 1.00000
  Mg2 Mg 0.50000 0.15707 0.50000 1.00000
  Ti1 Ti 0.00000 0.34761 0.25210 1.00000
  Ti2 Ti 0.00000 0.83523 0.50000 1.00000
  Ti3 Ti 0.00000 0.34761 0.74790 1.00000
  Ti4 Ti 0.50000 0.16477 0.00000 1.00000
  Ti5 Ti 0.50000 0.65239 0.24790 1.00000
  Ti6 Ti 0.50000 0.65239 0.75210 1.00000
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