SrMg14B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026560 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

SrMg14B

MP-ID

mp-1026560

Elements

Sites

Density

1.9617

g/cm³

Volume

371.36

Å³

Cell a

6.4122

Cell b

6.4122

Cell c

10.4293

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
8.48	10.4293	16.4	(0,0,0,1)
15.96	5.5531	9.7	(1,0,-1,0)
17.00	5.2146	3.1	(0,0,0,2)
18.10	4.9016	30.3	(1,0,-1,1)
23.40	3.8013	5.6	(1,0,-1,2)
25.62	3.4764	8.0	(0,0,0,3)
27.83	3.2061	2.2	(2,-1,-1,0)
29.14	3.0645	15.0	(2,-1,-1,1)
30.33	2.9466	17.5	(1,0,-1,3)
32.24	2.7765	37.8	(2,0,-2,0)
32.79	2.7312	2.5	(2,-1,-1,2)
33.40	2.6831	10.7	(2,0,-2,1)
34.40	2.6073	36.4	(0,0,0,4)
36.67	2.4508	100.0	(2,0,-2,2)
36.67	2.4508	50.0	(0,2,-2,2)
38.13	2.3601	1.8	(1,0,-1,4)
38.19	2.3568	2.2	(2,-1,-1,3)
41.63	2.1695	3.6	(2,0,-2,3)
44.01	2.0576	5.1	(3,-1,-2,1)
44.01	2.0576	2.6	(1,2,-3,1)
44.80	2.0228	1.5	(2,-1,-1,4)
46.51	1.9526	2.0	(1,0,-1,5)
46.65	1.9471	2.9	(3,-1,-2,2)
47.86	1.9007	22.4	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.22185

eV/atom

Energy/atom

-4.83204

eV/atom

Energy above Hull

0.2793

eV/atom

Uncorrected Energy

-1.6946

eV/atom

Volume/atom

23.21

Å³

c/a Ratio

1.6265

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.063

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

0.6285

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.691%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2022

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.253

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.636

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026560

Reference Citation

The crystal structure and related material properties of SrMg14B were obtained from the Materials Project database (MP-ID: mp-1026560, 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_SrMg14B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41214920
_cell_length_b   6.41214868
_cell_length_c   10.42924868
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg14B
_chemical_formula_sum   'Sr1 Mg14 B1'
_cell_volume   371.35634279
_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  0.12500000  1.0
  Mg  Mg1  1  0.17947662  0.83973781  0.12500000  1.0
  Mg  Mg2  1  0.15673206  0.82836553  0.62500000  1.0
  Mg  Mg3  1  0.66026219  0.32052338  0.12500000  1.0
  Mg  Mg4  1  0.67163447  0.34326794  0.62500000  1.0
  Mg  Mg5  1  0.66026219  0.83973781  0.12500000  1.0
  Mg  Mg6  1  0.67163447  0.82836553  0.62500000  1.0
  Mg  Mg7  1  0.32919826  0.17080174  0.39844587  1.0
  Mg  Mg8  1  0.32919826  0.17080174  0.85155413  1.0
  Mg  Mg9  1  0.32919826  0.65839753  0.39844587  1.0
  Mg  Mg10  1  0.32919826  0.65839753  0.85155413  1.0
  Mg  Mg11  1  0.84160247  0.17080174  0.39844587  1.0
  Mg  Mg12  1  0.84160247  0.17080174  0.85155413  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36582965  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88417035  1.0
  B  B15  1  0.16666700  0.33333300  0.62500000  1.0

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