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HEAS Data Platform · Materials Science Database

MgTi4

Alexandria ALEX

Alex-ID: agm005544862 · Space group: Immm (#71)

Basic Information

Formula
MgTi4
Alex-ID
agm005544862
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
90.48
ų
Cell a
2.9449
Å
Cell b
4.1382
Å
Cell c
7.8486
Å
α angle
105.29
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi4
Mg
1.00 · 20.0%
Ti
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
0.1032
eV/atom
Corrected total energy
-32.6584
eV
Raw total energy
-32.6584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
7.3806
Total magnetisation
0.0414
μB

Additional Information

Prototype ID

AB4_33_spg71

Decomposition

Ti Mg

Computed at

2023-05-29 00:37:28.801449

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: agm005544862).

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 agm005544862
data_agm005544862
_cell_length_a     2.94488
_cell_length_b     4.13816
_cell_length_c     7.84855
_cell_angle_alpha  105.28529
_cell_angle_beta   100.86534
_cell_angle_gamma  90.00000
_cell_volume       90.48312
_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 0.00000 0.00000 1.00000
  Ti1 Ti 0.60860 0.60843 0.21685 1.00000
  Ti2 Ti 0.20515 0.20487 0.40974 1.00000
  Ti3 Ti 0.79485 0.79513 0.59026 1.00000
  Ti4 Ti 0.39140 0.39157 0.78315 1.00000
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