SrGaCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30580 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

SrGaCu2

MP-ID

mp-30580

Elements

Sites

Density

5.7041

g/cm³

Volume

82.80

Å³

Cell a

5.8795

Cell b

5.8795

Cell c

5.8795

α Angle

42.15

β Angle

42.15

γ Angle

42.15

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
16.57	5.3488	52.6	(1,1,1)
24.94	3.5698	21.4	(1,0,0)
26.76	3.3310	15.3	(1,1,0)
33.13	2.7044	41.6	(1,2,1)
33.13	2.7044	20.8	(2,1,1)
33.51	2.6744	48.3	(2,2,2)
37.26	2.4135	34.5	(2,2,1)
42.78	2.1140	100.0	(1,0,-1)
46.17	1.9660	18.3	(2,1,0)
46.17	1.9660	3.7	(2,0,1)
46.75	1.9430	1.6	(3,2,2)
50.15	1.8190	2.0	(1,1,-1)
50.15	1.8190	1.0	(1,-1,-1)
51.18	1.7849	2.7	(2,0,0)
55.15	1.6655	14.2	(2,2,0)
55.40	1.6584	65.8	(3,2,1)
58.00	1.5902	5.9	(1,3,1)
58.00	1.5902	3.0	(3,1,1)
63.27	1.4697	23.3	(4,3,3)
67.99	1.3788	1.6	(1,0,-2)
68.84	1.3638	2.0	(2,1,-1)
69.34	1.3552	4.7	(4,4,3)
70.41	1.3372	1.9	(4,4,4)
72.21	1.3083	6.2	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.27108

eV/atom

Energy/atom

-12.34159

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.3416

eV/atom

Volume/atom

20.70

Å³

c/a Ratio

1.0000

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

52.608

GPa

G_VRH

26.153

GPa

Young's Modulus E

67.306

GPa

Poisson Ratio ν

0.287

Pugh Ratio K/G

2.012

Vickers Hardness Est.

2.959

GPa

Ductility

Brittle

Anisotropy

3.243

Lame λ

35.173

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.9310

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.509%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4001

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.2430

Homogeneous Poisson ν

0.2870

Debye Temperature

292.6

Sound Velocity

2,387.8

m/s

Homogeneity

0.2870

Related Tasks

Related computation task IDs (5)

aaadmiyp aaadsppk aaaemawu aaaeuszt aaafjglx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30580

Reference Citation

The crystal structure and related material properties of SrGaCu2 were obtained from the Materials Project database (MP-ID: mp-30580, 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_SrGaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87948155
_cell_length_b   5.87948198
_cell_length_c   5.87948207
_cell_angle_alpha   42.14531508
_cell_angle_beta   42.14531346
_cell_angle_gamma   42.14531250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrGaCu2
_chemical_formula_sum   'Sr1 Ga1 Cu2'
_cell_volume   82.80341796
_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
  Ga  Ga1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.18854479  0.18854479  0.18854479  1.0
  Cu  Cu3  1  0.81145521  0.81145521  0.81145521  1.0

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