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Ca3Pd2Pt

Alexandria ALEX

Alex-ID: agm005707384 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3Pd2Pt
Alex-ID
agm005707384
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
260.60
ų
Cell a
4.9469
Å
Cell b
7.8236
Å
Cell c
7.0974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pd2Pt
Ca
6.00 · 50.0%
Pd
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.7421
eV/atom
Corrected total energy
-53.8646
eV
Raw total energy
-53.8646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
3.9617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

CaPd Ca3Pt2 CaPd2

Computed at

2023-08-07 06:55:17.232465

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: agm005707384).

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 agm005707384
data_agm005707384
_cell_length_a     4.94691
_cell_length_b     7.82360
_cell_length_c     7.09744
_cell_angle_alpha  90.00011
_cell_angle_beta   90.00037
_cell_angle_gamma  71.56957
_cell_volume       260.60065
_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 0.83178 0.33641 0.75468 1.00000
  Ca2 Ca 0.50002 1.00000 0.24820 1.00000
  Ca3 Ca 0.16822 0.66359 0.24532 1.00000
  Ca4 Ca 0.83181 0.33641 0.24532 1.00000
  Ca5 Ca 0.16819 0.66359 0.75468 1.00000
  Ca6 Ca 0.49998 0.00000 0.75180 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.33321 0.33358 0.50000 1.00000
  Pd4 Pd 0.66679 0.66642 0.50000 1.00000
  Pt1 Pt 0.33621 0.32758 1.00000 1.00000
  Pt2 Pt 0.66379 0.67242 0.00000 1.00000
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