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Ti7(AlIn)2

Alexandria ALEX

Alex-ID: agm003322005 · Space group: Cmmm (#65)

Basic Information

Formula
Ti7(AlIn)2
Alex-ID
agm003322005
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
213.81
ų
Cell a
5.5410
Å
Cell b
8.1786
Å
Cell c
5.5410
Å
α angle
90.00
°
β angle
121.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7(AlIn)2
Ti
7.00 · 63.6%
Al
2.00 · 18.2%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.5055
eV/atom
Formation energy
0.2669
eV/atom
Corrected total energy
-65.3587
eV
Raw total energy
-65.3587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
15.6558
Total magnetisation
2.0028
μB

Additional Information

Prototype ID

A2B2C7_245_spg65

Decomposition

Ti2AlIn Ti3Al TiIn

Computed at

2022-01-24 01:59:03.567530

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: agm003322005).

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 agm003322005
data_agm003322005
_cell_length_a     5.54102
_cell_length_b     8.17860
_cell_length_c     5.54102
_cell_angle_alpha  89.99992
_cell_angle_beta   121.62802
_cell_angle_gamma  90.00008
_cell_volume       213.80997
_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 1.00000 0.29765 0.50000 1.00000
  Ti2 Ti 0.50000 0.70235 1.00000 1.00000
  Ti3 Ti 0.00000 0.70235 0.50000 1.00000
  Ti4 Ti 0.50000 0.29765 0.00000 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Ti6 Ti 0.50000 0.81420 0.50000 1.00000
  Ti7 Ti 0.50000 0.18580 0.50000 1.00000
  Al1 Al 0.72292 1.00000 0.27708 1.00000
  Al2 Al 0.27708 0.00000 0.72292 1.00000
  In1 In 0.75308 0.50000 0.75308 1.00000
  In2 In 0.24692 0.50000 0.24692 1.00000
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