CaSi3Pt5
Alexandria ALEXAlex-ID: agm012446802 · Space group: P6_3/m (#176)
Basic Information
Formula
CaSi3Pt5
Alex-ID
agm012446802
Elements
3
Sites
54
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
880.41
ų
Cell a
16.0198
Å
Cell b
16.0198
Å
Cell c
3.9613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaSi3Pt5
Ca
6.00 · 11.1%
Si
18.00 · 33.3%
Pt
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0242
eV/atom
Formation energy
-0.8290
eV/atom
Corrected total energy
-337.0344
eV
Raw total energy
-337.0344
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8411
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5_38_spg176
Decomposition
Ca3Si11Pt23 SiPt Ca(SiPt)2
Computed at
2024-10-02 06:13:00.171169
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: agm012446802).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012446802
data_agm012446802
_cell_length_a 16.01984
_cell_length_b 16.01984
_cell_length_c 3.96132
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 880.41413
_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 0.60858 0.70593 0.25000 1.00000
Ca2 Ca 0.70593 0.09735 0.75000 1.00000
Ca3 Ca 0.90265 0.60858 0.75000 1.00000
Ca4 Ca 0.09735 0.39142 0.25000 1.00000
Ca5 Ca 0.29407 0.90265 0.25000 1.00000
Ca6 Ca 0.39142 0.29407 0.75000 1.00000
Si1 Si 0.45014 0.68332 0.75000 1.00000
Si2 Si 0.68332 0.23318 0.25000 1.00000
Si3 Si 0.76682 0.45014 0.25000 1.00000
Si4 Si 0.23318 0.54986 0.75000 1.00000
Si5 Si 0.31668 0.76682 0.75000 1.00000
Si6 Si 0.54986 0.31668 0.25000 1.00000
Si7 Si 0.88384 0.75003 0.25000 1.00000
Si8 Si 0.11616 0.24997 0.75000 1.00000
Si9 Si 0.13381 0.88384 0.75000 1.00000
Si10 Si 0.24997 0.13381 0.25000 1.00000
Si11 Si 0.37236 0.43207 0.25000 1.00000
Si12 Si 0.43207 0.05971 0.75000 1.00000
Si13 Si 0.94029 0.37236 0.75000 1.00000
Si14 Si 0.05971 0.62764 0.25000 1.00000
Si15 Si 0.56793 0.94029 0.25000 1.00000
Si16 Si 0.62764 0.56793 0.75000 1.00000
Si17 Si 0.75003 0.86619 0.75000 1.00000
Si18 Si 0.86619 0.11616 0.25000 1.00000
Pt1 Pt 0.46605 0.54225 0.75000 1.00000
Pt2 Pt 0.15546 0.74377 0.75000 1.00000
Pt3 Pt 0.25623 0.41169 0.75000 1.00000
Pt4 Pt 0.74377 0.58831 0.25000 1.00000
Pt5 Pt 0.84454 0.25623 0.25000 1.00000
Pt6 Pt 0.41169 0.15546 0.25000 1.00000
Pt7 Pt 0.65758 0.43140 0.75000 1.00000
Pt8 Pt 0.43140 0.77381 0.25000 1.00000
Pt9 Pt 0.22619 0.65758 0.25000 1.00000
Pt10 Pt 0.77381 0.34242 0.75000 1.00000
Pt11 Pt 0.56860 0.22619 0.75000 1.00000
Pt12 Pt 0.34242 0.56860 0.25000 1.00000
Pt13 Pt 0.14443 0.11591 0.75000 1.00000
Pt14 Pt 0.11591 0.97148 0.25000 1.00000
Pt15 Pt 0.02852 0.14443 0.25000 1.00000
Pt16 Pt 0.97148 0.85557 0.75000 1.00000
Pt17 Pt 0.88409 0.02852 0.75000 1.00000
Pt18 Pt 0.85557 0.88409 0.25000 1.00000
Pt19 Pt 0.92380 0.46605 0.25000 1.00000
Pt20 Pt 0.07620 0.53395 0.75000 1.00000
Pt21 Pt 0.45775 0.92380 0.75000 1.00000
Pt22 Pt 0.53395 0.45775 0.25000 1.00000
Pt23 Pt 0.72571 0.95764 0.25000 1.00000
Pt24 Pt 0.95764 0.23193 0.75000 1.00000
Pt25 Pt 0.76807 0.72571 0.75000 1.00000
Pt26 Pt 0.23193 0.27429 0.25000 1.00000
Pt27 Pt 0.04236 0.76807 0.25000 1.00000
Pt28 Pt 0.27429 0.04236 0.75000 1.00000
Pt29 Pt 0.58831 0.84454 0.75000 1.00000
Pt30 Pt 0.54225 0.07620 0.25000 1.00000
