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TaTi3Ru4

Alexandria ALEX

Alex-ID: agm047925253 · Space group: Pmmn (#59)

Basic Information

Formula
TaTi3Ru4
Alex-ID
agm047925253
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
239.72
ų
Cell a
4.3966
Å
Cell b
6.2045
Å
Cell c
8.7877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi3Ru4
Ta
2.00 · 12.5%
Ti
6.00 · 37.5%
Ru
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.6682
eV/atom
Corrected total energy
-155.9720
eV
Raw total energy
-155.9720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1838_spg59

Decomposition

TaTi4Ru5 TaRu

Computed at

2025-01-19 11:19:17

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: agm047925253).

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 agm047925253
data_agm047925253
_cell_length_a     4.39664
_cell_length_b     6.20451
_cell_length_c     8.78774
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.72108
_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
  Ta1 Ta 0.50000 0.00000 0.37317 1.00000
  Ta2 Ta 0.00000 0.50000 0.62683 1.00000
  Ti1 Ti 0.50000 0.00000 0.87685 1.00000
  Ti2 Ti 0.00000 0.50000 0.12315 1.00000
  Ti3 Ti 0.00000 0.00000 0.12173 1.00000
  Ti4 Ti 0.00000 0.00000 0.62846 1.00000
  Ti5 Ti 0.50000 0.50000 0.87827 1.00000
  Ti6 Ti 0.50000 0.50000 0.37154 1.00000
  Ru1 Ru 0.50000 0.25101 0.12367 1.00000
  Ru2 Ru 0.00000 0.74897 0.37385 1.00000
  Ru3 Ru 0.00000 0.75101 0.87633 1.00000
  Ru4 Ru 0.50000 0.24897 0.62615 1.00000
  Ru5 Ru 0.00000 0.25103 0.37385 1.00000
  Ru6 Ru 0.50000 0.74899 0.12367 1.00000
  Ru7 Ru 0.50000 0.75103 0.62615 1.00000
  Ru8 Ru 0.00000 0.24899 0.87633 1.00000
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