SrMg6B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016334 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrMg6B

MP-ID

mp-1016334

Elements

Sites

Density

2.1073

g/cm³

Volume

192.48

Å³

Cell a

7.6066

Cell b

7.6066

Cell c

4.6655

α Angle

90.00

β Angle

90.00

γ Angle

134.52

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
12.62	7.0153	13.3	(1,-1,0)
16.34	5.4236	54.5	(1,0,0)
19.02	4.6655	8.0	(0,0,1)
22.89	3.8848	6.9	(1,-1,1)
24.32	3.6604	27.0	(2,-1,0)
25.18	3.5369	71.2	(1,0,1)
25.39	3.5076	5.1	(2,-2,0)
30.40	2.9404	2.7	(1,1,0)
31.05	2.8799	60.5	(2,-1,1)
31.92	2.8037	100.0	(2,-2,1)
33.03	2.7118	49.7	(2,0,0)
35.44	2.5326	33.0	(3,-2,0)
36.11	2.4876	2.9	(1,1,1)
38.39	2.3445	86.8	(2,0,1)
38.50	2.3384	2.7	(3,-3,0)
38.60	2.3328	40.4	(0,0,2)
40.01	2.2534	2.7	(3,-1,0)
40.53	2.2258	7.2	(3,-2,1)
40.76	2.2136	1.6	(1,-1,2)
42.17	2.1430	10.4	(1,0,2)
43.28	2.0905	2.1	(3,-3,1)
46.14	1.9672	9.3	(2,-1,2)
46.77	1.9424	2.1	(2,-2,2)
46.79	1.9414	5.6	(2,1,0)

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Energy Properties

Formation Energy/atom

0.27115

eV/atom

Energy/atom

-5.66733

eV/atom

Energy above Hull

0.3849

eV/atom

Uncorrected Energy

-1.9625

eV/atom

Volume/atom

24.06

Å³

c/a Ratio

0.6134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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)

aaaeagwv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016334

Reference Citation

The crystal structure and related material properties of SrMg6B were obtained from the Materials Project database (MP-ID: mp-1016334, 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   7.60657784
_cell_length_b   7.60657784
_cell_length_c   4.66552000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.51911264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6B
_chemical_formula_sum   'Sr1 Mg6 B1'
_cell_volume   192.47677149
_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  0.79899000  0.20101000  0.50000000  1.0
  Mg  Mg1  1  0.30124000  0.19159400  0.50000000  1.0
  Mg  Mg2  1  0.80840600  0.69876000  0.50000000  1.0
  Mg  Mg3  1  0.18659300  0.34840000  0.00000000  1.0
  Mg  Mg4  1  0.65160000  0.81340700  0.00000000  1.0
  Mg  Mg5  1  0.63225200  0.36774800  0.00000000  1.0
  Mg  Mg6  1  0.20339400  0.79660600  0.00000000  1.0
  B  B7  1  0.41752400  0.58247600  0.50000000  1.0

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