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TiCdPt

Alexandria ALEX

Alex-ID: agm005656338 · Space group: R-3m (#166)

Basic Information

Formula
TiCdPt
Alex-ID
agm005656338
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.61
ų
Cell a
4.3474
Å
Cell b
4.3474
Å
Cell c
7.3235
Å
α angle
72.73
°
β angle
72.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCdPt
Ti
2.00 · 33.3%
Cd
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1641
eV/atom
Formation energy
-0.4428
eV/atom
Corrected total energy
-32.4698
eV
Raw total energy
-32.4698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_386_spg166

Decomposition

Cd TiPt

Computed at

2023-06-18 12:52:51.773079

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: agm005656338).

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 agm005656338
data_agm005656338
_cell_length_a     4.34737
_cell_length_b     4.34737
_cell_length_c     7.32353
_cell_angle_alpha  72.73399
_cell_angle_beta   72.73400
_cell_angle_gamma  59.99998
_cell_volume       112.60850
_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 0.63410 0.63410 0.09769 1.00000
  Ti2 Ti 0.36590 0.36590 0.90231 1.00000
  Cd1 Cd 0.20398 0.20398 0.38807 1.00000
  Cd2 Cd 0.79602 0.79602 0.61193 1.00000
  Pt1 Pt 0.93504 0.93504 0.19487 1.00000
  Pt2 Pt 0.06496 0.06496 0.80513 1.00000
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