SrMg6Mo

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016296 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

SrMg6Mo

MP-ID

mp-1016296

Elements

Sites

Density

2.9147

g/cm³

Volume

187.66

Å³

Cell a

6.5599

Cell b

6.5599

Cell c

4.3608

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
13.50	6.5599	4.9	(1,0,0)
19.13	4.6386	37.5	(1,1,0)
20.36	4.3608	15.1	(0,0,1)
27.19	3.2800	17.2	(2,0,0)
28.08	3.1772	25.9	(1,1,1)
34.21	2.6213	100.0	(2,0,1)
36.93	2.4341	1.3	(2,1,1)
38.83	2.3193	33.2	(2,2,0)
41.41	2.1804	15.3	(0,0,2)
43.63	2.0744	6.7	(3,1,0)
44.23	2.0477	10.1	(2,2,1)
45.99	1.9733	7.5	(1,1,2)
46.46	1.9547	1.8	(3,0,1)
48.60	1.8733	14.3	(3,1,1)
50.14	1.8194	1.2	(3,2,0)
50.25	1.8158	6.1	(2,0,2)
54.66	1.6791	1.0	(3,2,1)
56.08	1.6400	9.8	(4,0,0)
58.06	1.5886	19.7	(2,2,2)
59.81	1.5462	2.5	(3,3,0)
60.29	1.5350	4.9	(4,0,1)
61.72	1.5029	4.8	(3,1,2)
63.41	1.4668	4.5	(4,2,0)
63.88	1.4573	1.4	(3,3,1)

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Energy Properties

Formation Energy/atom

0.23616

eV/atom

Energy/atom

-2.55395

eV/atom

Energy above Hull

0.2652

eV/atom

Uncorrected Energy

-2.5540

eV/atom

Volume/atom

23.46

Å³

c/a Ratio

0.6648

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0046

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

39.303

GPa

G_VRH

25.678

GPa

Young's Modulus E

63.258

GPa

Poisson Ratio ν

0.232

Pugh Ratio K/G

1.531

Vickers Hardness Est.

5.116

GPa

Ductility

Ductile

Anisotropy

1.417

Lame λ

22.184

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

3.8899

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3206

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.612

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.4170

Homogeneous Poisson ν

0.2320

Debye Temperature

379.0

Sound Velocity

3,288.3

m/s

Homogeneity

0.2320

Related Tasks

Related computation task IDs (2)

aaacfvua aaadxqvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016296

Reference Citation

The crystal structure and related material properties of SrMg6Mo were obtained from the Materials Project database (MP-ID: mp-1016296, 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_SrMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55989400
_cell_length_b   6.55989400
_cell_length_c   4.36084200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6Mo
_chemical_formula_sum   'Sr1 Mg6 Mo1'
_cell_volume   187.65666563
_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
  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  0.21624100  0.78375900  0.00000000  1.0
  Mg  Mg4  1  0.78375900  0.21624100  0.00000000  1.0
  Mg  Mg5  1  0.21624100  0.21624100  0.00000000  1.0
  Mg  Mg6  1  0.78375900  0.78375900  0.00000000  1.0
  Mo  Mo7  1  0.00000000  0.00000000  0.50000000  1.0

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