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HEAS Data Platform · Materials Science Database

Ti3Al3Co2Rh

Alexandria ALEX

Alex-ID: agm034152160 · Space group: P-6 (#174)

Basic Information

Formula
Ti3Al3Co2Rh
Alex-ID
agm034152160
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
128.46
ų
Cell a
7.0507
Å
Cell b
7.0507
Å
Cell c
2.9839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Al3Co2Rh
Ti
3.00 · 33.3%
Al
3.00 · 33.3%
Co
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.5975
eV/atom
Corrected total energy
-61.8982
eV
Raw total energy
-61.8982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0544
Total magnetisation
0.3450
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Ti13Al9Co8 TiAlRh2 Ti8Al15Rh7 TiAlCo2

Computed at

2025-02-26 16:05:58

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: agm034152160).

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 agm034152160
data_agm034152160
_cell_length_a     7.05065
_cell_length_b     7.05065
_cell_length_c     2.98388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       128.46072
_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 0.64890 0.71488 0.00000 1.00000
  Ti2 Ti 0.06598 0.35110 0.00000 1.00000
  Ti3 Ti 0.28512 0.93402 0.00000 1.00000
  Al1 Al 0.93499 0.60584 0.50000 1.00000
  Al2 Al 0.67084 0.06501 0.50000 1.00000
  Al3 Al 0.39416 0.32916 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.00000 1.00000
  Co2 Co 0.33333 0.66667 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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