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Mg2TiAu

Alexandria ALEX

Alex-ID: agm002851242 · Space group: I-42d (#122)

Basic Information

Formula
Mg2TiAu
Alex-ID
agm002851242
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
163.82
ų
Cell a
7.6299
Å
Cell b
7.6299
Å
Cell c
6.0849
Å
α angle
51.17
°
β angle
51.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TiAu
Mg
4.00 · 50.0%
Au
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5224
eV/atom
Formation energy
0.1278
eV/atom
Corrected total energy
-27.7003
eV
Raw total energy
-27.7003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.2718
Total magnetisation
0.0122
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ti3Au Mg3Au

Computed at

2017-01-03 22:36:18

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: agm002851242).

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 agm002851242
data_agm002851242
_cell_length_a     7.62992
_cell_length_b     7.62992
_cell_length_c     6.08494
_cell_angle_alpha  51.17444
_cell_angle_beta   51.17444
_cell_angle_gamma  90.00000
_cell_volume       163.81903
_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 0.65756 0.12500 0.25000 1.00000
  Mg2 Mg 0.09244 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.34244 0.75000 1.00000
  Mg4 Mg 0.87500 0.90756 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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