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CdTc2Pt

Alexandria ALEX

Alex-ID: agm002895878 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
CdTc2Pt
Alex-ID
agm002895878
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
145.64
ų
Cell a
7.4919
Å
Cell b
7.4919
Å
Cell c
5.8989
Å
α angle
50.58
°
β angle
50.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdTc2Pt
Tc
4.00 · 50.0%
Pt
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0470
eV/atom
Formation energy
0.7984
eV/atom
Corrected total energy
-49.0997
eV
Raw total energy
-49.0997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cd4Pt Cd2Pt Tc3Pt

Computed at

2016-12-17 14:10:37

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: agm002895878).

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 agm002895878
data_agm002895878
_cell_length_a     7.49191
_cell_length_b     7.49191
_cell_length_c     5.89892
_cell_angle_alpha  50.57822
_cell_angle_beta   50.57822
_cell_angle_gamma  90.00000
_cell_volume       145.64141
_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
  Tc1 Tc 0.66429 0.12500 0.25000 1.00000
  Tc2 Tc 0.08571 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.33571 0.75000 1.00000
  Tc4 Tc 0.87500 0.91429 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
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