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Ca8SiPt4

Alexandria ALEX

Alex-ID: agm097480641 · Space group: Pm (#6)

Basic Information

Formula
Ca8SiPt4
Alex-ID
agm097480641
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
348.83
ų
Cell a
4.5334
Å
Cell b
9.2330
Å
Cell c
10.1623
Å
α angle
124.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8SiPt4
Ca
8.00 · 61.5%
Si
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.6861
eV/atom
Corrected total energy
-54.7109
eV
Raw total energy
-54.7109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
5.2812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

Ca10Si3Pt7 Ca2Si Ca7Pt3

Computed at

2025-06-18 22:00:16

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: agm097480641).

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 agm097480641
data_agm097480641
_cell_length_a     4.53336
_cell_length_b     9.23296
_cell_length_c     10.16231
_cell_angle_alpha  124.90659
_cell_angle_beta   89.99868
_cell_angle_gamma  90.00041
_cell_volume       348.82927
_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 0.80769 0.17318 0.42698 1.00000
  Ca2 Ca 0.80773 0.10199 0.80488 1.00000
  Ca3 Ca 0.80772 0.73797 0.33893 1.00000
  Ca4 Ca 0.80774 0.67880 0.79937 1.00000
  Ca5 Ca 0.30770 0.34618 0.19684 1.00000
  Ca6 Ca 0.30774 0.36730 0.77702 1.00000
  Ca7 Ca 0.30769 0.81620 0.12581 1.00000
  Ca8 Ca 0.30773 0.73815 0.59113 1.00000
  Si1 Si 0.80758 0.04621 0.07064 1.00000
  Pt1 Pt 0.30759 0.97292 0.94622 1.00000
  Pt2 Pt 0.30769 0.99638 0.49997 1.00000
  Pt3 Pt 0.80771 0.52623 0.98454 1.00000
  Pt4 Pt 0.80769 0.49847 0.43766 1.00000
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