SiPt2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1024071 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SiPt2

MP-ID

mp-1024071

Elements

Sites

Density

15.5296

g/cm³

Volume

134.17

Å³

Cell a

6.5469

Cell b

6.5469

Cell c

3.6144

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
27.24	3.2735	24.9	(2,-1,-1,0)
29.30	3.0478	5.6	(1,0,-1,1)
37.05	2.4263	100.0	(2,-1,-1,1)
40.44	2.2306	12.9	(2,0,-2,1)
40.44	2.2306	6.4	(2,-2,0,1)
42.17	2.1430	23.2	(3,-1,-2,0)
48.15	1.8899	24.1	(3,0,-3,0)
49.44	1.8434	3.8	(3,-1,-2,1)
50.50	1.8072	13.2	(0,0,0,2)
56.20	1.6367	1.8	(4,-2,-2,0)
58.32	1.5821	2.1	(1,1,-2,2)
58.32	1.5821	4.2	(2,-1,-1,2)
58.71	1.5725	5.5	(4,-1,-3,0)
62.27	1.4910	10.3	(4,-2,-2,1)
64.64	1.4420	8.8	(4,-1,-3,1)
65.90	1.4175	1.1	(4,0,-4,0)
67.84	1.3815	11.5	(3,-1,-2,2)
71.49	1.3196	4.8	(4,0,-4,1)
71.49	1.3196	2.4	(4,-4,0,1)
72.34	1.3062	14.5	(3,0,-3,2)
72.69	1.3008	3.3	(5,-2,-3,0)
78.08	1.2239	12.3	(5,-2,-3,1)
78.91	1.2132	1.4	(4,-2,-2,2)
81.06	1.1863	4.4	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.67579

eV/atom

Energy/atom

-37.92552

eV/atom

Energy above Hull

0.1034

eV/atom

Uncorrected Energy

-6.4670

eV/atom

Volume/atom

14.91

Å³

c/a Ratio

0.5521

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

205.034

GPa

G_VRH

28.066

GPa

Young's Modulus E

80.524

GPa

Poisson Ratio ν

0.435

Pugh Ratio K/G

7.305

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

13.592

Lame λ

186.323

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Binary Alloy

Matrix Element

Pt · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

13.5920

Homogeneous Poisson ν

0.4350

Debye Temperature

184.9

Sound Velocity

1,528.9

m/s

Homogeneity

0.4350

Related Tasks

Related computation task IDs (5)

aaadmimn aaadsvnr aaaefqrh aaaeutbb aaafikdq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024071

Reference Citation

The crystal structure and related material properties of SiPt2 were obtained from the Materials Project database (MP-ID: mp-1024071, 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…

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Raw CIF Data

# generated using pymatgen
data_SiPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54693969
_cell_length_b   6.54693969
_cell_length_c   3.61444400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPt2
_chemical_formula_sum   'Si3 Pt6'
_cell_volume   134.16796307
_cell_formula_units_Z   3
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  0.66666700  0.33333300  0.00000000  1.0
  Si  Si1  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si2  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt3  1  0.61941900  0.00000000  0.50000000  1.0
  Pt  Pt4  1  0.38058100  0.38058100  0.50000000  1.0
  Pt  Pt5  1  0.00000000  0.61941900  0.50000000  1.0
  Pt  Pt6  1  0.00000000  0.27747400  0.00000000  1.0
  Pt  Pt7  1  0.72252600  0.72252600  0.00000000  1.0
  Pt  Pt8  1  0.27747400  0.00000000  0.00000000  1.0

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