Ti3(Al2Rh)4

Alexandria ALEX

Alex-ID: agm005703389 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ti3(Al2Rh)4

Alex-ID

agm005703389

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

450.25

Å³

Cell a

8.6031

Cell b

8.6031

Cell c

8.6031

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti3(Al2Rh)4

6.00 · 20.0%

16.00 · 53.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0243

eV/atom

Formation energy

-0.7767

eV/atom

Corrected total energy

-189.4114

Raw total energy

-189.4114

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.0831

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

Ti8Al15Rh7 TiAl3 AlRh

Computed at

2023-06-29 17:43:46.247119

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: agm005703389).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005703389
data_agm005703389
_cell_length_a     8.60314
_cell_length_b     8.60314
_cell_length_c     8.60314
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       450.25175
_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 0.71062 0.71062 0.28938 1.00000
  Ti2 Ti 0.28938 0.28938 0.71062 1.00000
  Ti3 Ti 0.71062 0.28938 0.28938 1.00000
  Ti4 Ti 0.28938 0.71062 0.71062 1.00000
  Ti5 Ti 0.71062 0.28938 0.71062 1.00000
  Ti6 Ti 0.28938 0.71062 0.28938 1.00000
  Al1 Al 0.63561 0.12146 0.12146 1.00000
  Al2 Al 0.36439 0.87854 0.87854 1.00000
  Al3 Al 0.12146 0.12146 0.63561 1.00000
  Al4 Al 0.12146 0.12146 0.12146 1.00000
  Al5 Al 0.87854 0.87854 0.36439 1.00000
  Al6 Al 0.87854 0.87854 0.87854 1.00000
  Al7 Al 0.12146 0.63561 0.12146 1.00000
  Al8 Al 0.87854 0.36439 0.87854 1.00000
  Al9 Al 0.96663 0.34446 0.34446 1.00000
  Al10 Al 0.03337 0.65554 0.65554 1.00000
  Al11 Al 0.34446 0.34446 0.96663 1.00000
  Al12 Al 0.34446 0.34446 0.34446 1.00000
  Al13 Al 0.65554 0.65554 0.03337 1.00000
  Al14 Al 0.65554 0.65554 0.65554 1.00000
  Al15 Al 0.34446 0.96663 0.34446 1.00000
  Al16 Al 0.65554 0.03337 0.65554 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.50000 0.00000 0.00000 1.00000
  Rh5 Rh 0.00000 0.50000 0.50000 1.00000
  Rh6 Rh 0.50000 0.00000 0.50000 1.00000
  Rh7 Rh 0.00000 0.50000 0.00000 1.00000
  Rh8 Rh 0.50000 0.50000 0.50000 1.00000

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