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Ti5Co2TcPd2

Alexandria ALEX

Alex-ID: agm005131069 · Space group: P4/mbm (#127)

Basic Information

Formula
Ti5Co2TcPd2
Alex-ID
agm005131069
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
304.17
ų
Cell a
3.0752
Å
Cell b
9.9453
Å
Cell c
9.9453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Co2TcPd2
Ti
10.00 · 50.0%
Co
4.00 · 20.0%
Tc
2.00 · 10.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2119
eV/atom
Formation energy
-0.2940
eV/atom
Corrected total energy
-154.8284
eV
Raw total energy
-154.8284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4601
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ti5(CoPd2)2 Ti2TcPd Ti2Pd TiCo

Computed at

2022-07-15 05:41:01.573281

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: agm005131069).

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 agm005131069
data_agm005131069
_cell_length_a     3.07524
_cell_length_b     9.94535
_cell_length_c     9.94535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.17206
_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 0.50000 0.19588 0.07992 1.00000
  Ti2 Ti 0.50000 0.80412 0.92008 1.00000
  Ti3 Ti 0.50000 0.07992 0.80412 1.00000
  Ti4 Ti 0.50000 0.69588 0.42008 1.00000
  Ti5 Ti 0.50000 0.92008 0.19588 1.00000
  Ti6 Ti 0.50000 0.30412 0.57992 1.00000
  Ti7 Ti 0.50000 0.57992 0.69588 1.00000
  Ti8 Ti 0.50000 0.42008 0.30412 1.00000
  Ti9 Ti 0.50000 0.50000 0.00000 1.00000
  Ti10 Ti 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.12711 0.62711 1.00000
  Co2 Co 0.00000 0.87289 0.37289 1.00000
  Co3 Co 0.00000 0.62711 0.87289 1.00000
  Co4 Co 0.00000 0.37289 0.12711 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.66953 0.16953 1.00000
  Pd2 Pd 0.00000 0.33047 0.83047 1.00000
  Pd3 Pd 0.00000 0.16953 0.33047 1.00000
  Pd4 Pd 0.00000 0.83047 0.66953 1.00000
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