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Ti4AlOs

Alexandria ALEX

Alex-ID: agm005750469 · Space group: C2/m (#12)

Basic Information

Formula
Ti4AlOs
Alex-ID
agm005750469
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.03
ų
Cell a
3.1325
Å
Cell b
5.4027
Å
Cell c
6.9566
Å
α angle
112.74
°
β angle
76.99
°
γ angle
73.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4AlOs
Ti
4.00 · 66.7%
Al
1.00 · 16.7%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.3849
eV/atom
Corrected total energy
-48.8645
eV
Raw total energy
-48.8645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1592_spg12

Decomposition

TiAl Ti3Os2 Ti3Al

Computed at

2023-07-27 03:30:33.466070

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: agm005750469).

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 agm005750469
data_agm005750469
_cell_length_a     3.13253
_cell_length_b     5.40275
_cell_length_c     6.95660
_cell_angle_alpha  112.74491
_cell_angle_beta   76.98843
_cell_angle_gamma  73.14795
_cell_volume       96.03260
_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 0.84352 0.49331 0.81965 1.00000
  Ti2 Ti 0.31827 0.02193 0.34152 1.00000
  Ti3 Ti 0.15648 0.50669 0.18035 1.00000
  Ti4 Ti 0.68173 0.97807 0.65848 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
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