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Cd2Pt3

Alexandria ALEX

Alex-ID: agm005530481 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd2Pt3
Alex-ID
agm005530481
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
85.53
ų
Cell a
2.9206
Å
Cell b
2.9206
Å
Cell c
10.2376
Å
α angle
98.20
°
β angle
98.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Pt3
Cd
2.00 · 40.0%
Pt
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.2144
eV/atom
Corrected total energy
-21.1834
eV
Raw total energy
-21.1834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
2.2022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_80_spg139

Decomposition

Cd3Pt5 CdPt

Computed at

2023-05-26 16:24:09.734502

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: agm005530481).

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 agm005530481
data_agm005530481
_cell_length_a     2.92061
_cell_length_b     2.92061
_cell_length_c     10.23761
_cell_angle_alpha  98.20071
_cell_angle_beta   98.20071
_cell_angle_gamma  90.00001
_cell_volume       85.53102
_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
  Cd1 Cd 0.89881 0.89881 0.79763 1.00000
  Cd2 Cd 0.10119 0.10119 0.20237 1.00000
  Pt1 Pt 0.70182 0.70182 0.40364 1.00000
  Pt2 Pt 0.29818 0.29818 0.59636 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
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