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Y(CdPt)2

Alexandria ALEX

Alex-ID: agm005915744 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y(CdPt)2
Alex-ID
agm005915744
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
219.70
ų
Cell a
3.7949
Å
Cell b
7.2507
Å
Cell c
8.2730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(CdPt)2
Y
2.00 · 20.0%
Cd
4.00 · 40.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.5902
eV/atom
Corrected total energy
-46.8741
eV
Raw total energy
-46.8741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1700
eV
DOS at Fermi level
4.6654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1995_spg36

Decomposition

Cd4Pt YPt2 YCdPt

Computed at

2023-08-04 13:18:32.881805

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: agm005915744).

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 agm005915744
data_agm005915744
_cell_length_a     3.79486
_cell_length_b     7.25069
_cell_length_c     8.27301
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  105.17033
_cell_volume       219.70177
_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
  Y1 Y 0.43142 0.86284 0.32449 1.00000
  Y2 Y 0.56858 0.13716 0.82449 1.00000
  Cd1 Cd 0.32110 0.64220 0.95986 1.00000
  Cd2 Cd 0.67890 0.35780 0.45986 1.00000
  Cd3 Cd 0.13711 0.27423 0.18790 1.00000
  Cd4 Cd 0.86289 0.72577 0.68790 1.00000
  Pt1 Pt 0.20747 0.41494 0.69928 1.00000
  Pt2 Pt 0.79253 0.58506 0.19928 1.00000
  Pt3 Pt 0.96705 0.93411 0.03291 1.00000
  Pt4 Pt 0.03295 0.06589 0.53291 1.00000
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