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TaTi5(PdRh)2

Alexandria ALEX

Alex-ID: agm005131007 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
TaTi5(PdRh)2
Alex-ID
agm005131007
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
343.53
ų
Cell a
2.9885
Å
Cell b
10.7214
Å
Cell c
10.7214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi5(PdRh)2
Ta
2.00 · 10.0%
Ti
10.00 · 50.0%
Pd
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3617
eV/atom
Formation energy
-0.2063
eV/atom
Corrected total energy
-156.9574
eV
Raw total energy
-156.9574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ta7Rh Ti3Pd5 Ti2Rh Ti2Pd

Computed at

2022-07-15 06:06:20.494631

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: agm005131007).

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 agm005131007
data_agm005131007
_cell_length_a     2.98853
_cell_length_b     10.72139
_cell_length_c     10.72139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.52589
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.16614 0.13072 1.00000
  Ti2 Ti 0.50000 0.83386 0.86928 1.00000
  Ti3 Ti 0.50000 0.13072 0.83386 1.00000
  Ti4 Ti 0.50000 0.66614 0.36928 1.00000
  Ti5 Ti 0.50000 0.86928 0.16614 1.00000
  Ti6 Ti 0.50000 0.33386 0.63072 1.00000
  Ti7 Ti 0.50000 0.63072 0.66614 1.00000
  Ti8 Ti 0.50000 0.36928 0.33386 1.00000
  Ti9 Ti 0.50000 0.50000 0.00000 1.00000
  Ti10 Ti 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.65365 0.15365 1.00000
  Pd2 Pd 0.00000 0.34635 0.84635 1.00000
  Pd3 Pd 0.00000 0.15365 0.34635 1.00000
  Pd4 Pd 0.00000 0.84635 0.65365 1.00000
  Rh1 Rh 0.00000 0.13846 0.63846 1.00000
  Rh2 Rh 0.00000 0.86154 0.36154 1.00000
  Rh3 Rh 0.00000 0.63846 0.86154 1.00000
  Rh4 Rh 0.00000 0.36154 0.13846 1.00000
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