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Ca2SiPt6

Alexandria ALEX

Alex-ID: agm005751499 · Space group: C2/m (#12)

Basic Information

Formula
Ca2SiPt6
Alex-ID
agm005751499
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.17
ų
Cell a
5.6242
Å
Cell b
5.6114
Å
Cell c
6.1377
Å
α angle
77.35
°
β angle
90.00
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SiPt6
Ca
2.00 · 22.2%
Si
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.8114
eV/atom
Corrected total energy
-53.2582
eV
Raw total energy
-53.2582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
2.6300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Ca3Si11Pt23 Ca15Pt32 SiPt2

Computed at

2023-07-09 13:56:28.291039

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: agm005751499).

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 agm005751499
data_agm005751499
_cell_length_a     5.62415
_cell_length_b     5.61143
_cell_length_c     6.13771
_cell_angle_alpha  77.34712
_cell_angle_beta   90.00000
_cell_angle_gamma  120.07504
_cell_volume       162.16615
_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 0.64328 0.28656 0.14606 1.00000
  Ca2 Ca 0.35672 0.71344 0.85394 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.87930 0.27033 0.69568 1.00000
  Pt2 Pt 0.88314 0.76628 0.69582 1.00000
  Pt3 Pt 0.39103 0.27033 0.69568 1.00000
  Pt4 Pt 0.12070 0.72967 0.30432 1.00000
  Pt5 Pt 0.11686 0.23372 0.30418 1.00000
  Pt6 Pt 0.60897 0.72967 0.30432 1.00000
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