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Ca3Pt4

Alexandria ALEX

Alex-ID: agm005487730 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca3Pt4
Alex-ID
agm005487730
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.62
ų
Cell a
10.7564
Å
Cell b
10.7564
Å
Cell c
10.7564
Å
α angle
159.71
°
β angle
159.71
°
γ angle
28.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pt4
Ca
3.00 · 42.9%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4805
eV/atom
Formation energy
-0.4177
eV/atom
Corrected total energy
-33.2820
eV
Raw total energy
-33.2820
eV

Electronic Structure

Indirect band gap
0.0282
eV
Direct band gap
0.0924
eV
DOS at Fermi level
3.3806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Ca2Pt3 Ca3Pt2

Computed at

2023-03-17 22:43:32.801682

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: agm005487730).

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 agm005487730
data_agm005487730
_cell_length_a     10.75643
_cell_length_b     10.75643
_cell_length_c     10.75643
_cell_angle_alpha  159.70725
_cell_angle_beta   159.70725
_cell_angle_gamma  28.85241
_cell_volume       149.61772
_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 0.30241 0.30241 0.00000 1.00000
  Ca3 Ca 0.69759 0.69759 0.00000 1.00000
  Pt1 Pt 0.14385 0.14385 0.00000 1.00000
  Pt2 Pt 0.43575 0.43575 0.00000 1.00000
  Pt3 Pt 0.56425 0.56425 0.00000 1.00000
  Pt4 Pt 0.85615 0.85615 0.00000 1.00000
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