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DyCd2Pt3

Alexandria ALEX

Alex-ID: agm020366159 · Space group: P-3m1 (#164)

Basic Information

Formula
DyCd2Pt3
Alex-ID
agm020366159
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
226.90
ų
Cell a
4.7472
Å
Cell b
4.7472
Å
Cell c
11.6260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCd2Pt3
Dy
2.00 · 16.7%
Cd
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.6154
eV/atom
Corrected total energy
-56.8146
eV
Raw total energy
-56.8145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

Cd2Pt DyPt2

Computed at

2025-04-13 13:41:27

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: agm020366159).

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 agm020366159
data_agm020366159
_cell_length_a     4.74724
_cell_length_b     4.74724
_cell_length_c     11.62599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       226.90469
_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
  Dy1 Dy 0.33333 0.66667 0.16925 1.00000
  Dy2 Dy 0.66667 0.33333 0.83075 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.33333 0.66667 0.66297 1.00000
  Cd3 Cd 0.66667 0.33333 0.33703 1.00000
  Cd4 Cd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.91585 1.00000
  Pt2 Pt 0.66667 0.33333 0.58188 1.00000
  Pt3 Pt 0.00000 0.00000 0.25767 1.00000
  Pt4 Pt 0.00000 0.00000 0.74233 1.00000
  Pt5 Pt 0.33333 0.66667 0.41812 1.00000
  Pt6 Pt 0.66667 0.33333 0.08415 1.00000
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