SrMg6Nb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016329 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

SrMg6Nb

MP-ID

mp-1016329

Elements

Sites

Density

2.8067

g/cm³

Volume

193.09

Å³

Cell a

6.4808

Cell b

6.4808

Cell c

4.5972

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
13.66	6.4808	3.1	(1,0,0)
19.31	4.5972	16.1	(0,0,1)
19.37	4.5826	33.5	(1,1,0)
27.48	3.2456	26.1	(1,1,1)
27.53	3.2404	15.0	(2,0,0)
33.84	2.6486	100.0	(2,0,1)
39.19	2.2986	17.2	(0,0,2)
39.32	2.2913	31.6	(2,2,0)
44.07	2.0546	7.8	(1,1,2)
44.16	2.0507	8.8	(2,2,1)
44.19	2.0494	6.5	(3,1,0)
46.44	1.9552	1.2	(3,0,1)
48.56	1.8748	6.2	(2,0,2)
48.64	1.8718	12.7	(3,1,1)
56.73	1.6228	21.0	(2,2,2)
56.83	1.6202	9.7	(4,0,0)
60.53	1.5297	5.1	(3,1,2)
60.60	1.5281	4.0	(4,0,1)
60.62	1.5275	2.0	(3,3,0)
64.07	1.4533	2.3	(1,1,3)
64.26	1.4496	1.6	(3,3,1)
64.28	1.4492	3.5	(4,2,0)
67.63	1.3853	12.6	(2,0,3)
67.81	1.3821	21.7	(4,2,1)

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Energy Properties

Formation Energy/atom

0.18917

eV/atom

Energy/atom

-2.50790

eV/atom

Energy above Hull

0.2182

eV/atom

Uncorrected Energy

-2.5079

eV/atom

Volume/atom

24.14

Å³

c/a Ratio

0.7094

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1230

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000640

μB/Å³

Elastic Properties

K_VRH

38.931

GPa

G_VRH

20.756

GPa

Young's Modulus E

52.872

GPa

Poisson Ratio ν

0.274

Pugh Ratio K/G

1.876

Vickers Hardness Est.

2.649

GPa

Ductility

Brittle

Anisotropy

2.963

Lame λ

25.094

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

5.1083

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1632

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.398

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.643

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.9630

Homogeneous Poisson ν

0.2740

Debye Temperature

346.1

Sound Velocity

3,027.6

m/s

Homogeneity

0.2740

Related Tasks

Related computation task IDs (2)

aaacfvuq aaadxvfg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016329

Reference Citation

The crystal structure and related material properties of SrMg6Nb were obtained from the Materials Project database (MP-ID: mp-1016329, 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_SrMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48078000
_cell_length_b   6.48078000
_cell_length_c   4.59724100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6Nb
_chemical_formula_sum   'Sr1 Mg6 Nb1'
_cell_volume   193.08646387
_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  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.72237900  0.27762100  0.00000000  1.0
  Mg  Mg4  1  0.27762100  0.72237900  0.00000000  1.0
  Mg  Mg5  1  0.72237900  0.72237900  0.00000000  1.0
  Mg  Mg6  1  0.27762100  0.27762100  0.00000000  1.0
  Nb  Nb7  1  0.50000000  0.50000000  0.50000000  1.0

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