Mg6SiB

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017377 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6SiB

MP-ID

mp-1017377

Elements

Sites

Density

2.0075

g/cm³

Volume

152.80

Å³

Cell a

6.2872

Cell b

6.2872

Cell c

3.9757

α Angle

90.00

β Angle

90.00

γ Angle

103.52

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
14.49	6.1131	3.1	(1,0,0)
17.96	4.9380	8.1	(1,-1,0)
22.36	3.9757	1.6	(0,0,1)
26.75	3.3329	7.1	(1,0,1)
28.83	3.0968	4.6	(1,-1,1)
29.22	3.0565	2.0	(2,0,0)
29.46	3.0320	2.3	(2,-1,0)
32.19	2.7811	3.4	(1,1,1)
35.78	2.5093	17.7	(2,1,0)
36.39	2.4690	23.3	(2,-2,0)
37.10	2.4232	100.0	(2,0,1)
37.30	2.4109	32.4	(2,-1,1)
42.61	2.1220	8.3	(2,1,1)
43.40	2.0848	3.1	(3,-1,0)
44.46	2.0377	4.3	(3,0,0)
45.64	1.9879	20.4	(0,0,2)
46.68	1.9458	7.6	(2,2,0)
47.49	1.9145	3.1	(3,-2,0)
49.36	1.8464	1.4	(3,-1,1)
50.41	1.8104	3.3	(3,1,0)
53.09	1.7249	3.3	(3,-2,1)
55.80	1.6476	2.0	(3,1,1)
58.75	1.5716	8.6	(4,-1,0)
59.31	1.5582	7.8	(2,1,2)

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Energy Properties

Formation Energy/atom

0.21863

eV/atom

Energy/atom

-2.51731

eV/atom

Energy above Hull

0.2819

eV/atom

Uncorrected Energy

-2.5173

eV/atom

Volume/atom

19.10

Å³

c/a Ratio

0.6324

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

46.070

GPa

G_VRH

21.502

GPa

Young's Modulus E

55.822

GPa

Poisson Ratio ν

0.298

Pugh Ratio K/G

2.143

Vickers Hardness Est.

1.935

GPa

Ductility

Brittle

Anisotropy

2.581

Lame λ

31.735

GPa

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

0.641

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.5810

Homogeneous Poisson ν

0.2980

Debye Temperature

406.9

Sound Velocity

3,654.7

m/s

Homogeneity

0.2980

Related Tasks

Related computation task IDs (1)

aaaefuub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017377

Reference Citation

The crystal structure and related material properties of Mg6SiB were obtained from the Materials Project database (MP-ID: mp-1017377, 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   6.28720992
_cell_length_b   6.28720992
_cell_length_c   3.97570800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   103.51632907
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6SiB
_chemical_formula_sum   'Mg6 Si1 B1'
_cell_volume   152.80310633
_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  0.81360600  0.55579700  0.00000000  1.0
  Mg  Mg1  1  0.44420300  0.18639400  0.00000000  1.0
  Mg  Mg2  1  0.37136500  0.62863500  0.00000000  1.0
  Mg  Mg3  1  0.66364500  0.89777300  0.50000000  1.0
  Mg  Mg4  1  0.10222700  0.33635500  0.50000000  1.0
  Mg  Mg5  1  0.14036300  0.85963700  0.50000000  1.0
  Si  Si6  1  0.94649600  0.05350400  0.00000000  1.0
  B  B7  1  0.51809300  0.48190700  0.50000000  1.0

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