SrMg14Zr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027848 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

SrMg14Zr

MP-ID

mp-1027848

Elements

Sites

Density

2.2062

g/cm³

Volume

390.72

Å³

Cell a

6.6184

Cell b

6.6184

Cell c

10.2999

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.46	5.7317	42.4	(1,0,-1,0)
17.22	5.1499	12.0	(0,0,0,2)
23.22	3.8308	37.0	(1,0,-1,2)
26.94	3.3092	12.2	(2,-1,-1,0)
31.21	2.8658	28.2	(2,0,-2,0)
31.21	2.8658	14.1	(0,2,-2,0)
32.15	2.7840	15.2	(2,-1,-1,2)
34.84	2.5750	34.9	(0,0,0,4)
35.86	2.5042	100.0	(2,0,-2,2)
35.86	2.5042	50.0	(0,2,-2,2)
38.32	2.3488	8.8	(1,0,-1,4)
41.69	2.1664	8.3	(3,-1,-2,0)
44.59	2.0322	6.3	(2,-1,-1,4)
45.42	1.9969	6.9	(3,-1,-2,2)
45.42	1.9969	3.5	(1,2,-3,2)
47.47	1.9154	25.4	(2,0,-2,4)
47.60	1.9106	1.7	(3,0,-3,0)
50.98	1.7913	2.8	(3,0,-3,2)
50.98	1.7913	1.4	(0,3,-3,2)
55.43	1.6577	4.7	(3,-1,-2,4)
55.43	1.6577	2.3	(1,2,-3,4)
55.54	1.6546	8.9	(4,-2,-2,0)
55.54	1.6546	17.7	(2,2,-4,0)
55.91	1.6445	3.3	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

0.09625

eV/atom

Energy/atom

-1.97042

eV/atom

Energy above Hull

0.1108

eV/atom

Uncorrected Energy

-1.9704

eV/atom

Volume/atom

24.42

Å³

c/a Ratio

1.5563

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1726

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

2.9538

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.958%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0876

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.794

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmmq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027848

Reference Citation

The crystal structure and related material properties of SrMg14Zr were obtained from the Materials Project database (MP-ID: mp-1027848, 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…

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Raw CIF Data

# generated using pymatgen
data_SrMg14Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61835397
_cell_length_b   6.61835340
_cell_length_c   10.29988288
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg14Zr
_chemical_formula_sum   'Sr1 Mg14 Zr1'
_cell_volume   390.71748774
_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  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg1  1  0.16830925  0.83415413  0.12500000  1.0
  Mg  Mg2  1  0.17642591  0.83821245  0.62500000  1.0
  Mg  Mg3  1  0.66584587  0.33169075  0.12500000  1.0
  Mg  Mg4  1  0.66178755  0.32357409  0.62500000  1.0
  Mg  Mg5  1  0.66584587  0.83415413  0.12500000  1.0
  Mg  Mg6  1  0.66178755  0.83821245  0.62500000  1.0
  Mg  Mg7  1  0.33644657  0.16355343  0.36392414  1.0
  Mg  Mg8  1  0.33644657  0.16355343  0.88607586  1.0
  Mg  Mg9  1  0.33644657  0.67289414  0.36392414  1.0
  Mg  Mg10  1  0.33644657  0.67289414  0.88607586  1.0
  Mg  Mg11  1  0.82710586  0.16355343  0.36392414  1.0
  Mg  Mg12  1  0.82710586  0.16355343  0.88607586  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37693754  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87306246  1.0
  Zr  Zr15  1  0.16666700  0.33333300  0.12500000  1.0

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