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CaYPt

Alexandria ALEX

Alex-ID: agm005677149 · Space group: P-62m (#189)

Basic Information

Formula
CaYPt
Alex-ID
agm005677149
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
467.37
ų
Cell a
7.6630
Å
Cell b
8.9334
Å
Cell c
8.9334
Å
α angle
61.96
°
β angle
64.60
°
γ angle
64.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYPt
Ca
6.00 · 33.3%
Y
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.8024
eV/atom
Corrected total energy
-101.7613
eV
Raw total energy
-101.7613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.4878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Y5Pt3 Ca5Pt2

Computed at

2023-06-17 02:42:12.365847

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: agm005677149).

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 agm005677149
data_agm005677149
_cell_length_a     7.66302
_cell_length_b     8.93336
_cell_length_c     8.93336
_cell_angle_alpha  61.96139
_cell_angle_beta   64.60228
_cell_angle_gamma  64.60228
_cell_volume       467.37197
_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
  Ca1 Ca 0.16499 0.04394 0.54394 1.00000
  Ca2 Ca 0.75286 0.95606 0.45606 1.00000
  Ca3 Ca 0.34159 0.74994 0.24994 1.00000
  Ca4 Ca 0.34146 0.25006 0.75006 1.00000
  Ca5 Ca 0.75329 0.45595 0.95595 1.00000
  Ca6 Ca 0.16520 0.54405 0.04405 1.00000
  Y1 Y 0.00957 1.00000 0.00000 1.00000
  Y2 Y 0.00957 0.50000 0.50000 1.00000
  Y3 Y 0.75372 0.37158 0.37149 1.00000
  Y4 Y 0.49678 0.62842 0.62851 1.00000
  Y5 Y 0.49678 0.12851 0.12842 1.00000
  Y6 Y 0.75372 0.87149 0.87158 1.00000
  Pt1 Pt 0.75300 0.25000 0.75000 1.00000
  Pt2 Pt 0.75300 0.75000 0.25000 1.00000
  Pt3 Pt 0.08704 0.16647 0.16649 1.00000
  Pt4 Pt 0.42000 0.83353 0.83351 1.00000
  Pt5 Pt 0.42000 0.33351 0.33353 1.00000
  Pt6 Pt 0.08704 0.66649 0.66647 1.00000
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