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CaPPt4

Alexandria ALEX

Alex-ID: agm005851908 · Space group: Cmcm (#63)

Basic Information

Formula
CaPPt4
Alex-ID
agm005851908
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.61
ų
Cell a
3.9578
Å
Cell b
6.7428
Å
Cell c
7.9184
Å
α angle
90.00
°
β angle
104.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPPt4
Ca
2.00 · 16.7%
P
2.00 · 16.7%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.6023
eV/atom
Corrected total energy
-70.7561
eV
Raw total energy
-70.7561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

CaPt5 P2Pt5 CaPPt3

Computed at

2023-07-31 02:17:56.787891

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: agm005851908).

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 agm005851908
data_agm005851908
_cell_length_a     3.95779
_cell_length_b     6.74282
_cell_length_c     7.91844
_cell_angle_alpha  90.00000
_cell_angle_beta   104.47215
_cell_angle_gamma  90.00000
_cell_volume       204.61137
_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 0.10160 0.25000 0.20320 1.00000
  Ca2 Ca 0.89840 0.75000 0.79680 1.00000
  P1 P 0.23961 0.75000 0.47921 1.00000
  P2 P 0.76039 0.25000 0.52079 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.68407 0.95869 0.36815 1.00000
  Pt4 Pt 0.31593 0.04131 0.63185 1.00000
  Pt5 Pt 0.31593 0.45869 0.63185 1.00000
  Pt6 Pt 0.68407 0.54131 0.36815 1.00000
  Pt7 Pt 0.08704 0.75000 0.17408 1.00000
  Pt8 Pt 0.91296 0.25000 0.82592 1.00000
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