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CaPt

Alexandria ALEX

Alex-ID: agm005492602 · Space group: I4/mmm (#139)

Basic Information

Formula
CaPt
Alex-ID
agm005492602
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.08
ų
Cell a
9.2576
Å
Cell b
9.2576
Å
Cell c
9.2576
Å
α angle
152.30
°
β angle
152.30
°
γ angle
39.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPt
Ca
4.00 · 50.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3978
eV/atom
Formation energy
-0.4800
eV/atom
Corrected total energy
-36.2000
eV
Raw total energy
-36.2000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0603
eV
DOS at Fermi level
3.7063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_15_spg139

Decomposition

Ca2Pt3 Ca3Pt2

Computed at

2023-03-18 09:50:17.916577

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: agm005492602).

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 agm005492602
data_agm005492602
_cell_length_a     9.25759
_cell_length_b     9.25759
_cell_length_c     9.25759
_cell_angle_alpha  152.30395
_cell_angle_beta   152.30395
_cell_angle_gamma  39.56961
_cell_volume       171.07533
_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 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.60010 0.60010 0.00000 1.00000
  Ca3 Ca 0.39990 0.39990 0.00000 1.00000
  Ca4 Ca 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.13162 0.13162 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  Pt4 Pt 0.86838 0.86838 0.00000 1.00000
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