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TiAl2MoRu4

Alexandria ALEX

Alex-ID: agm033369872 · Space group: R-3m (#166)

Basic Information

Formula
TiAl2MoRu4
Alex-ID
agm033369872
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.79
ų
Cell a
7.4737
Å
Cell b
7.4737
Å
Cell c
7.4737
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl2MoRu4
Ti
1.00 · 12.5%
Al
2.00 · 25.0%
Mo
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6207
eV/atom
Corrected total energy
-68.2863
eV
Raw total energy
-68.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1685
eV
DOS at Fermi level
0.9518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TiAl2MoRu4

Computed at

2024-12-30 20:32:57

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: agm033369872).

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 agm033369872
data_agm033369872
_cell_length_a     7.47366
_cell_length_b     7.47366
_cell_length_c     7.47366
_cell_angle_alpha  33.58546
_cell_angle_beta   33.58546
_cell_angle_gamma  33.58546
_cell_volume       113.78784
_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 0.25176 0.25176 0.25176 1.00000
  Al2 Al 0.74824 0.74824 0.74824 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.62385 0.62385 0.62385 1.00000
  Ru2 Ru 0.12604 0.12604 0.12604 1.00000
  Ru3 Ru 0.87396 0.87396 0.87396 1.00000
  Ru4 Ru 0.37615 0.37615 0.37615 1.00000
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