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Ca2Si2Pt5Au

Alexandria ALEX

Alex-ID: agm005131322 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Si2Pt5Au
Alex-ID
agm005131322
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
351.40
ų
Cell a
3.4934
Å
Cell b
10.0295
Å
Cell c
10.0295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Si2Pt5Au
Ca
4.00 · 20.0%
Si
4.00 · 20.0%
Pt
10.00 · 50.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.7481
eV/atom
Corrected total energy
-112.0978
eV
Raw total energy
-112.0978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0667
eV
DOS at Fermi level
9.2645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CaAu2 CaSiPt2 Ca3Si11Pt23 CaSiPt3

Computed at

2022-07-15 04:29:03.151382

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: agm005131322).

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 agm005131322
data_agm005131322
_cell_length_a     3.49340
_cell_length_b     10.02947
_cell_length_c     10.02947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.40220
_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 0.67557 0.17557 1.00000
  Ca2 Ca 0.00000 0.32443 0.82443 1.00000
  Ca3 Ca 0.00000 0.17557 0.32443 1.00000
  Ca4 Ca 0.00000 0.82443 0.67557 1.00000
  Si1 Si 0.00000 0.12513 0.62513 1.00000
  Si2 Si 0.00000 0.87487 0.37487 1.00000
  Si3 Si 0.00000 0.62513 0.87487 1.00000
  Si4 Si 0.00000 0.37487 0.12513 1.00000
  Pt1 Pt 0.50000 0.21254 0.06425 1.00000
  Pt2 Pt 0.50000 0.78746 0.93575 1.00000
  Pt3 Pt 0.50000 0.06425 0.78746 1.00000
  Pt4 Pt 0.50000 0.71254 0.43575 1.00000
  Pt5 Pt 0.50000 0.93575 0.21254 1.00000
  Pt6 Pt 0.50000 0.28746 0.56425 1.00000
  Pt7 Pt 0.50000 0.56425 0.71254 1.00000
  Pt8 Pt 0.50000 0.43575 0.28746 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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