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Y4Cd5Pt2

Alexandria ALEX

Alex-ID: agm005679289 · Space group: P2/m (#10)

Basic Information

Formula
Y4Cd5Pt2
Alex-ID
agm005679289
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
270.68
ų
Cell a
3.6073
Å
Cell b
7.6871
Å
Cell c
9.7824
Å
α angle
93.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Cd5Pt2
Y
4.00 · 36.4%
Cd
5.00 · 45.5%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.6225
eV/atom
Corrected total energy
-49.4932
eV
Raw total energy
-49.4932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
8.0922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

Y3Cd3Pt2 YCd2

Computed at

2023-06-22 18:03:38.139761

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: agm005679289).

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 agm005679289
data_agm005679289
_cell_length_a     3.60733
_cell_length_b     7.68708
_cell_length_c     9.78244
_cell_angle_alpha  93.77929
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.67556
_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 0.50000 0.22507 0.44694 1.00000
  Y2 Y 0.50000 0.83321 0.14391 1.00000
  Y3 Y 0.50000 0.77493 0.55306 1.00000
  Y4 Y 0.50000 0.16679 0.85609 1.00000
  Cd1 Cd 0.00000 0.45356 0.68247 1.00000
  Cd2 Cd 0.00000 0.81048 0.84922 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.18952 0.15078 1.00000
  Cd5 Cd 0.00000 0.54644 0.31753 1.00000
  Pt1 Pt 0.00000 0.93003 0.35866 1.00000
  Pt2 Pt 0.00000 0.06997 0.64134 1.00000
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