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TiAlVTcRh

Alexandria ALEX

Alex-ID: agm002055464 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TiAlVTcRh
Alex-ID
agm002055464
Elements
5
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
144.50
ų
Cell a
5.1008
Å
Cell b
4.3325
Å
Cell c
7.5038
Å
α angle
90.00
°
β angle
119.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAlVTcRh
Al
2.00 · 20.0%
Ti
2.00 · 20.0%
Rh
2.00 · 20.0%
Tc
2.00 · 20.0%
V
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3012
eV/atom
Formation energy
-0.3789
eV/atom
Corrected total energy
-80.7416
eV
Raw total energy
-80.7416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.2557
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABCDE_25_spg160

Decomposition

Ti8Al15Rh7 Ti2TcRh V2Tc Ti3AlTc2 AlRh

Computed at

2021-09-24 21:40:53

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: agm002055464).

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 agm002055464
data_agm002055464
_cell_length_a     5.10076
_cell_length_b     4.33252
_cell_length_c     7.50384
_cell_angle_alpha  90.00000
_cell_angle_beta   119.37842
_cell_angle_gamma  90.00000
_cell_volume       144.50259
_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
  Al1 Al 0.85606 0.00000 0.49899 1.00000
  Al2 Al 0.85606 0.50000 0.99899 1.00000
  Ti1 Ti 0.10284 0.00000 0.91461 1.00000
  Ti2 Ti 0.10284 0.50000 0.41461 1.00000
  Rh1 Rh 0.69519 0.00000 0.11227 1.00000
  Rh2 Rh 0.69519 0.50000 0.61227 1.00000
  Tc1 Tc 0.44513 0.00000 0.69574 1.00000
  Tc2 Tc 0.44513 0.50000 0.19574 1.00000
  V1 V 0.26080 0.00000 0.30083 1.00000
  V2 V 0.26080 0.50000 0.80083 1.00000
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