SrYMg6

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1022804 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

SrYMg6

MP-ID

mp-1022804

Elements

Sites

Density

2.4215

g/cm³

Volume

221.06

Å³

Cell a

6.7527

Cell b

6.7527

Cell c

4.8479

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
18.30	4.8479	14.9	(0,0,1)
18.58	4.7749	29.1	(1,1,0)
26.20	3.4019	25.0	(1,1,1)
26.40	3.3764	12.7	(2,0,0)
32.31	2.7706	100.0	(2,0,1)
37.09	2.4240	17.2	(0,0,2)
37.68	2.3874	32.3	(2,2,0)
41.79	2.1614	7.2	(1,1,2)
42.19	2.1418	7.2	(2,2,1)
42.33	2.1354	6.7	(3,1,0)
46.10	1.9691	5.5	(2,0,2)
46.47	1.9542	10.8	(3,1,1)
53.90	1.7009	22.2	(2,2,2)
54.34	1.6882	10.6	(4,0,0)
57.52	1.6023	5.3	(3,1,2)
57.84	1.5943	2.9	(4,0,1)
57.94	1.5916	1.5	(3,3,0)
60.48	1.5307	2.3	(1,1,3)
61.30	1.5122	2.1	(3,3,1)
61.40	1.5100	2.5	(4,2,0)
63.86	1.4576	13.2	(2,0,3)
64.65	1.4416	24.5	(4,2,1)
67.63	1.3853	10.8	(4,0,2)
70.35	1.3382	1.6	(2,2,3)

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Energy Properties

Formation Energy/atom

0.01618

eV/atom

Energy/atom

-2.23186

eV/atom

Energy above Hull

0.0739

eV/atom

Uncorrected Energy

-2.2319

eV/atom

Volume/atom

27.63

Å³

c/a Ratio

0.7179

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0841

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000380

μB/Å³

Elastic Properties

K_VRH

31.352

GPa

G_VRH

16.441

GPa

Young's Modulus E

41.984

GPa

Poisson Ratio ν

0.277

Pugh Ratio K/G

1.907

Vickers Hardness Est.

1.835

GPa

Ductility

Brittle

Anisotropy

2.815

Lame λ

20.391

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.0686

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1185

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.784

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.8150

Homogeneous Poisson ν

0.2770

Debye Temperature

317.6

Sound Velocity

2,902.1

m/s

Homogeneity

0.2770

Related Tasks

Related computation task IDs (2)

aaacgflf aaadehxz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022804

Reference Citation

The crystal structure and related material properties of SrYMg6 were obtained from the Materials Project database (MP-ID: mp-1022804, 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_SrYMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75270600
_cell_length_b   6.75270600
_cell_length_c   4.84789600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrYMg6
_chemical_formula_sum   'Sr1 Y1 Mg6'
_cell_volume   221.05939549
_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  0.50000000  0.50000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.76312900  0.23687100  0.00000000  1.0
  Mg  Mg5  1  0.23687100  0.76312900  0.00000000  1.0
  Mg  Mg6  1  0.76312900  0.76312900  0.00000000  1.0
  Mg  Mg7  1  0.23687100  0.23687100  0.00000000  1.0

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