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Ca3Pt5

Alexandria ALEX

Alex-ID: agm005492606 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3Pt5
Alex-ID
agm005492606
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
150.06
ų
Cell a
5.8686
Å
Cell b
5.8686
Å
Cell c
4.3582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pt5
Ca
3.00 · 37.5%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2471
eV/atom
Formation energy
-0.6618
eV/atom
Corrected total energy
-41.7408
eV
Raw total energy
-41.7408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
3.4645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Ca2Pt3 CaPt2

Computed at

2023-03-18 09:24:41.188241

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: agm005492606).

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 agm005492606
data_agm005492606
_cell_length_a     5.86859
_cell_length_b     5.86859
_cell_length_c     4.35816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.28283
_cell_volume       150.05889
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.77358 0.22642 0.50000 1.00000
  Ca3 Ca 0.22642 0.77358 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.25645 0.25645 0.50000 1.00000
  Pt5 Pt 0.74355 0.74355 0.50000 1.00000
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