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YCd2Pt3

Alexandria ALEX

Alex-ID: agm017195319 · Space group: P2/m (#10)

Basic Information

Formula
YCd2Pt3
Alex-ID
agm017195319
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
227.18
ų
Cell a
4.9953
Å
Cell b
6.0591
Å
Cell c
7.8237
Å
α angle
90.00
°
β angle
106.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCd2Pt3
Y
2.00 · 16.7%
Cd
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.6313
eV/atom
Corrected total energy
-60.7243
eV
Raw total energy
-60.7243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
3.6736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Cd2Pt YPt2

Computed at

2025-04-14 14:49:19

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: agm017195319).

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 agm017195319
data_agm017195319
_cell_length_a     4.99535
_cell_length_b     6.05905
_cell_length_c     7.82366
_cell_angle_alpha  90.00000
_cell_angle_beta   106.38919
_cell_angle_gamma  90.00000
_cell_volume       227.17758
_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 0.67095 0.00000 0.32299 1.00000
  Y2 Y 0.32905 0.00000 0.67701 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.67930 0.50000 0.33624 1.00000
  Cd4 Cd 0.32070 0.50000 0.66376 1.00000
  Pt1 Pt 0.18072 0.74417 0.33808 1.00000
  Pt2 Pt 0.50000 0.26527 0.00000 1.00000
  Pt3 Pt 0.81928 0.25583 0.66192 1.00000
  Pt4 Pt 0.18072 0.25583 0.33808 1.00000
  Pt5 Pt 0.81928 0.74417 0.66192 1.00000
  Pt6 Pt 0.50000 0.73473 0.00000 1.00000
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