Mg6SiB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017427 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6SiB

MP-ID

mp-1017427

Elements

Sites

Density

2.0197

g/cm³

Volume

151.88

Å³

Cell a

6.1073

Cell b

6.1073

Cell c

4.0799

α Angle

90.00

β Angle

90.00

γ Angle

93.59

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
14.53	6.0953	6.2	(1,0,0)
19.94	4.4517	1.9	(1,-1,0)
26.29	3.3905	9.4	(1,0,1)
29.70	3.0078	3.4	(1,-1,1)
30.62	2.9201	4.3	(1,1,1)
32.00	2.7969	3.4	(2,-1,0)
33.69	2.6601	21.3	(2,1,0)
36.81	2.4417	100.0	(2,0,1)
39.05	2.3069	32.7	(2,-1,1)
40.48	2.2283	6.3	(2,1,1)
40.53	2.2259	15.8	(2,-2,0)
43.28	2.0905	9.9	(2,2,0)
44.41	2.0400	21.9	(0,0,2)
44.60	2.0318	1.9	(3,0,0)
46.20	1.9648	2.0	(3,-1,0)
48.08	1.8923	5.9	(3,1,0)
48.96	1.8605	2.3	(2,2,1)
50.16	1.8187	1.3	(3,0,1)
52.55	1.7416	3.0	(3,-2,0)
53.37	1.7166	1.8	(3,1,1)
55.78	1.6481	1.4	(2,-1,2)
56.88	1.6188	9.1	(2,1,2)
60.75	1.5246	1.8	(3,2,1)
60.78	1.5238	2.6	(4,0,0)

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Energy Properties

Formation Energy/atom

0.26850

eV/atom

Energy/atom

-2.46744

eV/atom

Energy above Hull

0.3318

eV/atom

Uncorrected Energy

-2.4674

eV/atom

Volume/atom

18.98

Å³

c/a Ratio

0.6680

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

0.000030

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

0.250

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

0.3869

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.398%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2879

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.917

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaefnvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017427

Reference Citation

The crystal structure and related material properties of Mg6SiB were obtained from the Materials Project database (MP-ID: mp-1017427, 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_Mg6SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10730367
_cell_length_b   6.10730367
_cell_length_c   4.07992100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   93.59104375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6SiB
_chemical_formula_sum   'Mg6 Si1 B1'
_cell_volume   151.87882239
_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
  Mg  Mg0  1  0.61015100  0.88628000  0.00000000  1.0
  Mg  Mg1  1  0.11372000  0.38984900  0.00000000  1.0
  Mg  Mg2  1  0.94244300  0.70711700  0.50000000  1.0
  Mg  Mg3  1  0.29288300  0.05755700  0.50000000  1.0
  Mg  Mg4  1  0.80676600  0.19323400  0.50000000  1.0
  Mg  Mg5  1  0.40647600  0.59352400  0.50000000  1.0
  Si  Si6  1  0.61272500  0.38727500  0.00000000  1.0
  B  B7  1  0.21483600  0.78516400  0.00000000  1.0

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