SrCuSb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10749 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SrCuSb

MP-ID

mp-10749

Elements

Sites

Density

5.7707

g/cm³

Volume

157.07

Å³

Cell a

4.5106

Cell b

4.5106

Cell c

8.9144

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

Stability

Yes

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
19.92	4.4572	22.2	(0,0,0,2)
24.89	3.5779	9.8	(1,0,-1,1)
24.89	3.5779	4.9	(1,-1,0,1)
30.43	2.9378	100.0	(1,0,-1,2)
30.43	2.9378	50.0	(1,-1,0,2)
38.05	2.3650	4.8	(1,0,-1,3)
39.98	2.2553	27.2	(1,1,-2,0)
39.98	2.2553	54.5	(2,-1,-1,0)
40.48	2.2286	26.3	(0,0,0,4)
45.05	2.0124	5.1	(1,1,-2,2)
45.05	2.0124	10.3	(2,-1,-1,2)
47.67	1.9079	1.7	(2,0,-2,1)
51.05	1.7889	11.4	(2,0,-2,2)
51.05	1.7889	11.4	(0,2,-2,2)
51.05	1.7889	11.4	(2,-2,0,2)
56.37	1.6322	1.1	(2,0,-2,3)
56.76	1.6219	1.6	(1,0,-1,5)
58.20	1.5852	17.5	(1,1,-2,4)
58.20	1.5852	35.0	(2,-1,-1,4)
66.74	1.4016	10.0	(2,1,-3,2)
66.74	1.4016	10.0	(3,-1,-2,2)
66.74	1.4016	10.0	(3,-2,-1,2)
67.44	1.3887	14.6	(1,0,-1,6)
71.33	1.3222	1.1	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.76534

eV/atom

Energy/atom

-4.07222

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0474

eV/atom

Volume/atom

26.18

Å³

c/a Ratio

1.9763

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

47.985

GPa

G_VRH

32.930

GPa

Young's Modulus E

80.399

GPa

Poisson Ratio ν

0.221

Pugh Ratio K/G

1.457

Vickers Hardness Est.

6.943

GPa

Ductility

Ductile

Anisotropy

0.421

Lame λ

26.032

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.6205

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4871

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.222

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Sr-rich Multi-Component

Matrix Element

Sr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4210

Homogeneous Poisson ν

0.2210

Debye Temperature

301.5

Sound Velocity

2,643.2

m/s

Homogeneity

0.2210

Related Tasks

Related computation task IDs (5)

aaadmjvc aaadsuno aaaeltgj aaaeutct aaafxgnp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10749

Reference Citation

The crystal structure and related material properties of SrCuSb were obtained from the Materials Project database (MP-ID: mp-10749, 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_SrCuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51064311
_cell_length_b   4.51064305
_cell_length_c   8.91438591
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCuSb
_chemical_formula_sum   'Sr2 Cu2 Sb2'
_cell_volume   157.07210128
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.75000000  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.25000000  1.0
  Sb  Sb4  1  0.33333300  0.66666700  0.25000000  1.0
  Sb  Sb5  1  0.66666700  0.33333300  0.75000000  1.0

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