Sr(CuSi)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7877 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sr(CuSi)2

MP-ID

mp-7877

Elements

Sites

Density

5.2213

g/cm³

Volume

86.15

Å³

Cell a

4.1705

Cell b

4.1705

Cell c

5.7644

α Angle

111.21

β Angle

111.21

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
17.91	4.9530	8.8	(0,0,1)
23.14	3.8438	16.0	(1,0,0)
34.65	2.5888	33.7	(1,0,1)
34.65	2.5888	11.2	(0,1,1)
35.43	2.5339	100.0	(1,-1,1)
35.43	2.5339	33.3	(1,-1,-1)
36.27	2.4765	17.4	(0,0,2)
43.39	2.0853	28.8	(2,0,-1)
43.39	2.0853	28.8	(0,2,-1)
47.30	1.9219	1.3	(2,0,0)
47.30	1.9219	1.3	(0,2,-2)
47.97	1.8965	3.0	(1,-1,2)
47.97	1.8965	8.9	(1,1,-3)
49.74	1.8329	1.7	(2,1,-1)
49.74	1.8329	2.8	(2,-1,-1)
51.04	1.7895	14.8	(1,0,2)
56.68	1.6240	15.7	(2,-1,1)
56.68	1.6240	5.2	(1,2,0)
57.80	1.5951	8.5	(2,0,1)
57.80	1.5951	8.5	(0,2,-3)
63.04	1.4745	18.1	(2,2,-2)
64.71	1.4406	20.8	(1,-1,3)
69.18	1.3580	1.5	(2,-1,2)
69.18	1.3580	8.9	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.32194

eV/atom

Energy/atom

-4.47024

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2408

eV/atom

Volume/atom

17.23

Å³

c/a Ratio

1.3822

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

86.566

GPa

G_VRH

55.773

GPa

Young's Modulus E

137.738

GPa

Poisson Ratio ν

0.235

Pugh Ratio K/G

1.552

Vickers Hardness Est.

9.569

GPa

Ductility

Ductile

Anisotropy

0.175

Lame λ

49.384

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.0300

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.745%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3800

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.160

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1750

Homogeneous Poisson ν

0.2350

Debye Temperature

475.5

Sound Velocity

3,622.1

m/s

Homogeneity

0.2350

Related Tasks

Related computation task IDs (5)

aaadmqxd aaadspmb aaaemjko aaaeuwqh aaafjiex

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7877

Reference Citation

The crystal structure and related material properties of Sr(CuSi)2 were obtained from the Materials Project database (MP-ID: mp-7877, 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

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Raw CIF Data

# generated using pymatgen
data_Sr(CuSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17053736
_cell_length_b   4.17053641
_cell_length_c   5.76441433
_cell_angle_alpha   111.20762089
_cell_angle_beta   111.20761878
_cell_angle_gamma   89.99999893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr(CuSi)2
_chemical_formula_sum   'Sr1 Cu2 Si2'
_cell_volume   86.14865242
_cell_formula_units_Z   1
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
  Sr  Sr0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si3  1  0.62420322  0.62420322  0.24840845  1.0
  Si  Si4  1  0.37579678  0.37579678  0.75159155  1.0

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