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Ti4CoIr2Pd

Alexandria ALEX

Alex-ID: agm017274585 · Space group: R-3m (#166)

Basic Information

Formula
Ti4CoIr2Pd
Alex-ID
agm017274585
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.29
ų
Cell a
7.6014
Å
Cell b
7.6014
Å
Cell c
7.6014
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4CoIr2Pd
Ti
4.00 · 50.0%
Co
1.00 · 12.5%
Ir
2.00 · 25.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.6511
eV/atom
Corrected total energy
-66.8269
eV
Raw total energy
-66.8269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7804
Total magnetisation
1.0637
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ti2IrPd Ti3CoIr2 Ti3Co2Ir

Computed at

2024-11-01 10:39:25.853453

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: agm017274585).

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 agm017274585
data_agm017274585
_cell_length_a     7.60141
_cell_length_b     7.60141
_cell_length_c     7.60141
_cell_angle_alpha  33.51904
_cell_angle_beta   33.51904
_cell_angle_gamma  33.51904
_cell_volume       119.29246
_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 0.37206 0.37206 0.37206 1.00000
  Ti2 Ti 0.87897 0.87897 0.87897 1.00000
  Ti3 Ti 0.12103 0.12103 0.12103 1.00000
  Ti4 Ti 0.62794 0.62794 0.62794 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.74933 0.74933 0.74933 1.00000
  Ir2 Ir 0.25067 0.25067 0.25067 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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