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Ti5Al4Mo

Alexandria ALEX

Alex-ID: agm003658846 · Space group: I4 (#79)

Basic Information

Formula
Ti5Al4Mo
Alex-ID
agm003658846
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
180.91
ų
Cell a
5.0890
Å
Cell b
6.4826
Å
Cell c
6.4826
Å
α angle
81.14
°
β angle
66.89
°
γ angle
66.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Al4Mo
Ti
5.00 · 50.0%
Al
4.00 · 40.0%
Mo
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5536
eV/atom
Formation energy
0.1634
eV/atom
Corrected total energy
-63.6539
eV
Raw total energy
-63.6539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

TiAl Ti3Al2Mo

Computed at

2022-04-06 03:40:59.950768

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: agm003658846).

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 agm003658846
data_agm003658846
_cell_length_a     5.08899
_cell_length_b     6.48261
_cell_length_c     6.48261
_cell_angle_alpha  81.13743
_cell_angle_beta   66.88917
_cell_angle_gamma  66.88917
_cell_volume       180.91280
_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
  Ti1 Ti 0.82177 0.38224 0.91008 1.00000
  Ti2 Ti 0.20401 0.91008 0.61776 1.00000
  Ti3 Ti 0.73185 0.08992 0.38224 1.00000
  Ti4 Ti 0.11409 0.61776 0.08992 1.00000
  Ti5 Ti 0.63744 1.00000 1.00000 1.00000
  Al1 Al 0.41638 0.40414 0.70054 1.00000
  Al2 Al 0.82053 0.70054 0.59586 1.00000
  Al3 Al 0.11692 0.29946 0.40414 1.00000
  Al4 Al 0.52107 0.59586 0.29946 1.00000
  Mo1 Mo 0.12624 0.00000 0.00000 1.00000
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