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CaSi2Pt3

Alexandria ALEX

Alex-ID: agm034008831 · Space group: C2/m (#12)

Basic Information

Formula
CaSi2Pt3
Alex-ID
agm034008831
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.93
ų
Cell a
8.3464
Å
Cell b
8.3464
Å
Cell c
9.9464
Å
α angle
73.98
°
β angle
106.02
°
γ angle
152.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSi2Pt3
Ca
3.00 · 16.7%
Si
6.00 · 33.3%
Pt
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9118
eV/atom
Corrected total energy
-109.7490
eV
Raw total energy
-109.7490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1511
eV
DOS at Fermi level
6.1683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

CaSi2Pt3

Computed at

2025-01-29 08:25:07

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: agm034008831).

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 agm034008831
data_agm034008831
_cell_length_a     8.34640
_cell_length_b     8.34640
_cell_length_c     9.94637
_cell_angle_alpha  73.97521
_cell_angle_beta   106.02479
_cell_angle_gamma  152.38470
_cell_volume       307.92600
_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 0.15743 0.84257 0.19861 1.00000
  Ca2 Ca 0.84257 0.15743 0.80139 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.19817 0.80183 0.63040 1.00000
  Si2 Si 0.80183 0.19817 0.36960 1.00000
  Si3 Si 0.46158 0.53842 0.72219 1.00000
  Si4 Si 0.53842 0.46158 0.27781 1.00000
  Si5 Si 0.36214 0.63786 0.04972 1.00000
  Si6 Si 0.63786 0.36214 0.95028 1.00000
  Pt1 Pt 0.03693 0.96307 0.82225 1.00000
  Pt2 Pt 0.96307 0.03693 0.17775 1.00000
  Pt3 Pt 0.22112 0.77888 0.89369 1.00000
  Pt4 Pt 0.77888 0.22112 0.10631 1.00000
  Pt5 Pt 0.62365 0.37635 0.69976 1.00000
  Pt6 Pt 0.37635 0.62365 0.30024 1.00000
  Pt7 Pt 0.50000 0.50000 0.00000 1.00000
  Pt8 Pt 0.32551 0.67449 0.54741 1.00000
  Pt9 Pt 0.67449 0.32551 0.45259 1.00000
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