SrMg6Ti

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1021478 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

SrMg6Ti

MP-ID

mp-1021478

Elements

Sites

Density

2.3247

g/cm³

Volume

200.95

Å³

Cell a

6.6251

Cell b

6.6251

Cell c

4.5783

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
13.36	6.6251	2.1	(1,0,0)
18.94	4.6846	19.5	(1,1,0)
19.39	4.5783	8.6	(0,0,1)
23.62	3.7664	9.9	(1,0,1)
26.92	3.3125	8.9	(2,0,0)
27.24	3.2743	14.0	(1,1,1)
30.16	2.9628	5.3	(2,1,0)
33.39	2.6837	100.0	(2,0,1)
36.11	2.4874	1.2	(2,1,1)
38.43	2.3423	32.2	(2,2,0)
39.36	2.2891	16.3	(0,0,2)
40.86	2.2084	3.0	(3,0,0)
43.18	2.0950	3.3	(3,1,0)
43.39	2.0853	5.3	(2,2,1)
44.03	2.0567	4.2	(1,1,2)
47.74	1.9051	7.5	(3,1,1)
48.33	1.8832	3.4	(2,0,2)
50.37	1.8115	2.6	(2,1,2)
53.76	1.7053	5.1	(3,2,1)
55.48	1.6563	9.7	(4,0,0)
56.18	1.6371	20.3	(2,2,2)
58.03	1.5893	2.2	(3,0,2)
59.17	1.5616	1.3	(3,3,0)
59.34	1.5575	2.6	(4,0,1)

Get direct link

Energy Properties

Formation Energy/atom

0.14302

eV/atom

Energy/atom

-2.27832

eV/atom

Energy above Hull

0.1720

eV/atom

Uncorrected Energy

-2.2783

eV/atom

Volume/atom

25.12

Å³

c/a Ratio

0.6911

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1253

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010580

μB/Å³

Elastic Properties

K_VRH

35.604

GPa

G_VRH

16.230

GPa

Young's Modulus E

42.267

GPa

Poisson Ratio ν

0.302

Pugh Ratio K/G

2.194

Vickers Hardness Est.

1.073

GPa

Ductility

Brittle

Anisotropy

5.638

Lame λ

24.784

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

1.2420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.864%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1502

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.6380

Homogeneous Poisson ν

0.3020

Debye Temperature

339.8

Sound Velocity

2,952.2

m/s

Homogeneity

0.3020

Related Tasks

Related computation task IDs (2)

aaacgdtx aaadxrkf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021478

Reference Citation

The crystal structure and related material properties of SrMg6Ti were obtained from the Materials Project database (MP-ID: mp-1021478, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_SrMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62507900
_cell_length_b   6.62507900
_cell_length_c   4.57826400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6Ti
_chemical_formula_sum   'Sr1 Mg6 Ti1'
_cell_volume   200.94766070
_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  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.27740800  0.72259200  0.00000000  1.0
  Mg  Mg4  1  0.72259200  0.27740800  0.00000000  1.0
  Mg  Mg5  1  0.27740800  0.27740800  0.00000000  1.0
  Mg  Mg6  1  0.72259200  0.72259200  0.00000000  1.0
  Ti  Ti7  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link