SrMg6B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016337 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrMg6B

MP-ID

mp-1016337

Elements

Sites

Density

2.0875

g/cm³

Volume

194.30

Å³

Cell a

8.4194

Cell b

8.4194

Cell c

3.9800

α Angle

90.00

β Angle

90.00

γ Angle

136.47

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.32	7.8192	24.3	(1,-1,0)
15.28	5.7985	44.6	(1,0,0)
22.22	4.0015	30.7	(2,-1,0)
22.34	3.9800	21.5	(0,0,1)
22.74	3.9096	10.7	(2,-2,0)
25.11	3.5469	47.5	(1,-1,1)
27.18	3.2814	69.5	(1,0,1)
28.59	3.1218	4.3	(1,1,0)
30.84	2.8992	100.0	(2,0,0)
31.71	2.8218	57.3	(2,-1,1)
32.01	2.7964	57.9	(3,-2,0)
32.09	2.7891	88.0	(2,-2,1)
34.41	2.6064	18.7	(3,-3,0)
36.58	2.4563	13.4	(1,1,1)
36.84	2.4395	11.3	(3,-1,0)
38.41	2.3434	84.6	(2,0,1)
39.38	2.2881	26.3	(3,-2,1)
41.41	2.1805	10.2	(3,-3,1)
43.00	2.1035	22.3	(4,-3,0)
43.51	2.0799	24.3	(3,-1,1)
43.89	2.0630	1.7	(2,1,0)
45.33	2.0007	1.6	(4,-2,0)
45.59	1.9900	32.1	(0,0,2)
46.45	1.9548	1.6	(4,-4,0)

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Energy Properties

Formation Energy/atom

0.26511

eV/atom

Energy/atom

-5.67337

eV/atom

Energy above Hull

0.3789

eV/atom

Uncorrected Energy

-1.9686

eV/atom

Volume/atom

24.29

Å³

c/a Ratio

0.4727

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0042

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

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

0.125

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

0.6374

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.084%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2840

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.720

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadxtha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016337

Reference Citation

The crystal structure and related material properties of SrMg6B were obtained from the Materials Project database (MP-ID: mp-1016337, 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_SrMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41936994
_cell_length_b   8.41936994
_cell_length_c   3.97997700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   136.47223219
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6B
_chemical_formula_sum   'Sr1 Mg6 B1'
_cell_volume   194.30037537
_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  0.22420700  0.77579300  0.00000000  1.0
  Mg  Mg1  1  0.18757100  0.36193300  0.00000000  1.0
  Mg  Mg2  1  0.63806700  0.81242900  0.00000000  1.0
  Mg  Mg3  1  0.64946500  0.35053500  0.00000000  1.0
  Mg  Mg4  1  0.29213600  0.20102600  0.50000000  1.0
  Mg  Mg5  1  0.79897400  0.70786400  0.50000000  1.0
  Mg  Mg6  1  0.80694500  0.19305500  0.50000000  1.0
  B  B7  1  0.40263600  0.59736400  0.50000000  1.0

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