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TiAl4Cu2Rh

Alexandria ALEX

Alex-ID: agm004789397 · Space group: R-3m (#166)

Basic Information

Formula
TiAl4Cu2Rh
Alex-ID
agm004789397
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.23
ų
Cell a
4.2203
Å
Cell b
4.2203
Å
Cell c
7.8574
Å
α angle
74.42
°
β angle
74.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl4Cu2Rh
Ti
1.00 · 12.5%
Al
4.00 · 50.0%
Cu
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-0.3768
eV/atom
Corrected total energy
-41.5626
eV
Raw total energy
-41.5626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3559
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ti2Al5Cu AlCu3 AlRh

Computed at

2022-07-12 08:07:21.720549

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: agm004789397).

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 agm004789397
data_agm004789397
_cell_length_a     4.22035
_cell_length_b     4.22035
_cell_length_c     7.85742
_cell_angle_alpha  74.42151
_cell_angle_beta   74.42151
_cell_angle_gamma  60.00000
_cell_volume       115.22634
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.38767 0.38767 0.83699 1.00000
  Al2 Al 0.87377 0.87377 0.37870 1.00000
  Al3 Al 0.12623 0.12623 0.62130 1.00000
  Al4 Al 0.61233 0.61233 0.16301 1.00000
  Cu1 Cu 0.74403 0.74403 0.76792 1.00000
  Cu2 Cu 0.25597 0.25597 0.23208 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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