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Ti2CdPd6

Alexandria ALEX

Alex-ID: agm003487130 · Space group: C2/m (#12)

Basic Information

Formula
Ti2CdPd6
Alex-ID
agm003487130
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.30
ų
Cell a
3.9536
Å
Cell b
4.8521
Å
Cell c
8.6083
Å
α angle
71.85
°
β angle
76.72
°
γ angle
65.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CdPd6
Ti
2.00 · 22.2%
Cd
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.5026
eV/atom
Corrected total energy
-52.3935
eV
Raw total energy
-52.3935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
6.5508
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

TiCdPd2 TiPd3 CdPd

Computed at

2022-03-11 01:55:00.646078

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: agm003487130).

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 agm003487130
data_agm003487130
_cell_length_a     3.95360
_cell_length_b     4.85215
_cell_length_c     8.60830
_cell_angle_alpha  71.85303
_cell_angle_beta   76.72418
_cell_angle_gamma  65.95792
_cell_volume       142.30161
_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 0.31061 0.63111 0.74768 1.00000
  Ti2 Ti 0.68939 0.36889 0.25232 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.66472 0.72776 0.94279 1.00000
  Pd2 Pd 0.33528 0.27224 0.05721 1.00000
  Pd3 Pd 0.00784 0.81279 0.17153 1.00000
  Pd4 Pd 0.33440 0.94247 0.38873 1.00000
  Pd5 Pd 0.99216 0.18721 0.82847 1.00000
  Pd6 Pd 0.66560 0.05753 0.61127 1.00000
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