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Si3Pt

Traditional Materials TRA

MP-ID: mp-972763 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Si3Pt
MP-ID
mp-972763
Elements
2
Sites
8
Density
7.1146
g/cm³
Volume
130.40
ų
Cell a
7.4789
Å
Cell b
7.4789
Å
Cell c
2.6919
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.67 6.4769 88.9 (1,0,-1,0)
23.79 3.7395 100.0 (2,-1,-1,0)
27.54 3.2385 52.9 (2,0,-2,0)
36.14 2.4857 52.4 (1,0,-1,1)
36.71 2.4481 16.0 (3,-1,-2,0)
41.84 2.1590 23.8 (3,0,-3,0)
43.73 2.0701 89.3 (2,0,-2,1)
48.70 1.8697 43.5 (4,-2,-2,0)
50.39 1.8111 43.0 (3,-1,-2,1)
50.83 1.7964 4.7 (4,-1,-3,0)
50.83 1.7964 2.3 (4,-3,-1,0)
56.86 1.6192 6.9 (4,0,-4,0)
62.12 1.4942 22.6 (4,-1,-3,1)
62.51 1.4859 1.4 (3,2,-5,0)
62.51 1.4859 2.7 (5,-2,-3,0)
66.11 1.4134 12.6 (5,-1,-4,0)
67.50 1.3875 24.7 (4,0,-4,1)
69.89 1.3459 5.0 (0,0,0,2)
71.61 1.3178 2.6 (1,0,-1,2)
72.69 1.3009 13.9 (5,-2,-3,1)
73.04 1.2954 1.0 (5,0,-5,0)
75.00 1.2664 8.8 (2,-1,-1,2)
76.41 1.2465 4.2 (6,-3,-3,0)
76.67 1.2429 5.8 (2,0,-2,2)
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Energy Properties

Formation Energy/atom
-0.08664
eV/atom
Energy/atom
-19.53889
eV/atom
Energy above Hull
0.2619
eV/atom
Uncorrected Energy
-5.6569
eV/atom
Volume/atom
16.30
ų
c/a Ratio
0.3599

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0037
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

KVRH
117.273
GPa
GVRH
-7.469
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-15.701
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-8.508
Lame λ
122.252
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.750

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.547
Family
Binary Alloy
Matrix Element
Si · 0.750

Related Tasks

Related computation task IDs (5)
aaadocgp aaadvqvv aaaegdes aaaeqdho aaafbcto

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972763
Reference Citation

The crystal structure and related material properties of Si3Pt were obtained from the Materials Project database (MP-ID: mp-972763, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Si3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47890189
_cell_length_b   7.47890189
_cell_length_c   2.69187700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999905
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3Pt
_chemical_formula_sum   'Si6 Pt2'
_cell_volume   130.39517456
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Si  Si0  1  0.16840500  0.33681000  0.25000000  1.0
  Si  Si1  1  0.66319000  0.83159500  0.25000000  1.0
  Si  Si2  1  0.16840500  0.83159500  0.25000000  1.0
  Si  Si3  1  0.83159500  0.66319000  0.75000000  1.0
  Si  Si4  1  0.33681000  0.16840500  0.75000000  1.0
  Si  Si5  1  0.83159500  0.16840500  0.75000000  1.0
  Pt  Pt6  1  0.33333300  0.66666700  0.75000000  1.0
  Pt  Pt7  1  0.66666700  0.33333300  0.25000000  1.0
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