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Ca3SiPt2

Alexandria ALEX

Alex-ID: agm005673195 · Space group: Immm (#71)

Basic Information

Formula
Ca3SiPt2
Alex-ID
agm005673195
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.31
ų
Cell a
3.9036
Å
Cell b
4.6567
Å
Cell c
8.1386
Å
α angle
106.54
°
β angle
103.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3SiPt2
Ca
3.00 · 50.0%
Si
1.00 · 16.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1975
eV/atom
Formation energy
-0.7032
eV/atom
Corrected total energy
-27.8245
eV
Raw total energy
-27.8245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
3.5028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_386_spg107

Decomposition

Ca3(SiPt)2 Ca10Si3Pt7 Ca5Si3

Computed at

2023-08-24 23:45:23.004207

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: agm005673195).

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 agm005673195
data_agm005673195
_cell_length_a     3.90363
_cell_length_b     4.65675
_cell_length_c     8.13861
_cell_angle_alpha  106.54405
_cell_angle_beta   103.87529
_cell_angle_gamma  90.00000
_cell_volume       137.31102
_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 0.81748 0.31716 0.63491 1.00000
  Ca3 Ca 0.18252 0.68284 0.36509 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.38661 0.88654 0.77313 1.00000
  Pt2 Pt 0.61339 0.11346 0.22687 1.00000
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