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Ca2YPt3

Alexandria ALEX

Alex-ID: agm005706532 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2YPt3
Alex-ID
agm005706532
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
257.29
ų
Cell a
4.9287
Å
Cell b
7.8132
Å
Cell c
7.0405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2YPt3
Ca
4.00 · 33.3%
Y
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.9965
eV/atom
Corrected total energy
-69.4208
eV
Raw total energy
-69.4208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
4.7547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ca2Pt3 CaYPt2 Ca3Pt2

Computed at

2023-08-29 12:06:26.882112

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: agm005706532).

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 agm005706532
data_agm005706532
_cell_length_a     4.92873
_cell_length_b     7.81324
_cell_length_c     7.04050
_cell_angle_alpha  89.99886
_cell_angle_beta   89.99637
_cell_angle_gamma  71.61447
_cell_volume       257.28585
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.33343 0.33314 0.50000 1.00000
  Ca4 Ca 0.66657 0.66686 0.50000 1.00000
  Y1 Y 0.33696 0.32609 1.00000 1.00000
  Y2 Y 0.66304 0.67391 0.00000 1.00000
  Pt1 Pt 0.82772 0.34439 0.76518 1.00000
  Pt2 Pt 0.49961 1.00000 0.24576 1.00000
  Pt3 Pt 0.17228 0.65561 0.23482 1.00000
  Pt4 Pt 0.82789 0.34439 0.23482 1.00000
  Pt5 Pt 0.17211 0.65561 0.76518 1.00000
  Pt6 Pt 0.50040 0.00000 0.75424 1.00000
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