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TiCd2Pd3

Alexandria ALEX

Alex-ID: agm005705834 · Space group: Cmmm (#65)

Basic Information

Formula
TiCd2Pd3
Alex-ID
agm005705834
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.53
ų
Cell a
4.5361
Å
Cell b
7.1844
Å
Cell c
6.5893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
72.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCd2Pd3
Ti
2.00 · 16.7%
Cd
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.4640
eV/atom
Corrected total energy
-56.2093
eV
Raw total energy
-56.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
7.1144
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

TiCdPd2 CdPd

Computed at

2023-08-29 22:55:07.478401

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: agm005705834).

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 agm005705834
data_agm005705834
_cell_length_a     4.53611
_cell_length_b     7.18438
_cell_length_c     6.58929
_cell_angle_alpha  89.99996
_cell_angle_beta   89.99993
_cell_angle_gamma  72.26590
_cell_volume       204.53488
_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 0.33806 0.32202 1.00000 1.00000
  Ti2 Ti 0.66194 0.67798 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.33013 0.33749 0.50000 1.00000
  Cd4 Cd 0.66987 0.66251 0.50000 1.00000
  Pd1 Pd 0.82305 0.35135 0.77906 1.00000
  Pd2 Pd 0.49999 1.00000 0.24542 1.00000
  Pd3 Pd 0.17695 0.64865 0.22094 1.00000
  Pd4 Pd 0.82305 0.35135 0.22094 1.00000
  Pd5 Pd 0.17695 0.64865 0.77906 1.00000
  Pd6 Pd 0.50001 0.00000 0.75458 1.00000
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