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Ca3Pt4

Alexandria ALEX

Alex-ID: agm005485779 · Space group: R3 (#146)

Basic Information

Formula
Ca3Pt4
Alex-ID
agm005485779
Elements
2
Sites
7
Space group
R3 (#146)
Crystal system
trigonal
Volume
139.90
ų
Cell a
5.2818
Å
Cell b
5.2818
Å
Cell c
5.2818
Å
α angle
99.89
°
β angle
99.89
°
γ angle
99.89
°

Composition

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

Energy & Stability

Energy above hull
0.3149
eV/atom
Formation energy
-0.5833
eV/atom
Corrected total energy
-34.4410
eV
Raw total energy
-34.4410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_18_spg146

Decomposition

Ca2Pt3 Ca3Pt2

Computed at

2023-03-17 22:34:09.057724

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: agm005485779).

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 agm005485779
data_agm005485779
_cell_length_a     5.28182
_cell_length_b     5.28182
_cell_length_c     5.28182
_cell_angle_alpha  99.88644
_cell_angle_beta   99.88644
_cell_angle_gamma  99.88644
_cell_volume       139.90007
_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 0.58086 0.02497 0.68110 1.00000
  Ca2 Ca 0.68110 0.58086 0.02497 1.00000
  Ca3 Ca 0.02497 0.68110 0.58086 1.00000
  Pt1 Pt 0.87893 0.14170 0.27324 1.00000
  Pt2 Pt 0.14170 0.27324 0.87893 1.00000
  Pt3 Pt 0.27324 0.87893 0.14170 1.00000
  Pt4 Pt 0.41920 0.41920 0.41920 1.00000
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