Mg6BW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017056 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6BW

MP-ID

mp-1017056

Elements

Sites

Density

3.7800

g/cm³

Volume

299.14

Å³

Cell a

4.5205

Cell b

5.8359

Cell c

11.3392

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
15.63	5.6696	82.7	(0,0,2)
17.09	5.1890	100.0	(0,1,1)
19.64	4.5205	48.4	(1,0,0)
25.20	3.5345	38.1	(1,0,2)
26.14	3.4085	92.0	(1,1,1)
28.13	3.1725	42.7	(0,1,3)
30.64	2.9180	10.7	(0,2,0)
31.56	2.8348	13.8	(0,0,4)
34.54	2.5968	37.8	(1,1,3)
34.57	2.5945	57.3	(0,2,2)
36.66	2.4516	20.7	(1,2,0)
37.45	2.4016	62.9	(1,0,4)
39.88	2.2603	32.4	(2,0,0)
40.07	2.2502	76.9	(1,2,2)
42.78	2.1138	18.4	(0,1,5)
43.08	2.0996	13.0	(2,0,2)
43.68	2.0722	18.7	(2,1,1)
44.56	2.0333	15.3	(0,2,4)
47.42	1.9173	5.9	(0,3,1)
47.48	1.9148	16.0	(1,1,5)
48.15	1.8899	4.1	(0,0,6)
49.13	1.8543	10.8	(1,2,4)
49.52	1.8408	18.2	(2,1,3)
51.12	1.7869	5.3	(2,2,0)

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Energy Properties

Formation Energy/atom

0.49863

eV/atom

Energy/atom

-9.96762

eV/atom

Energy above Hull

0.5886

eV/atom

Uncorrected Energy

-9.9676

eV/atom

Volume/atom

18.70

Å³

c/a Ratio

2.5084

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 · 0.750

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

0.5635

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3936

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.714

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)

aaagjbyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017056

Reference Citation

The crystal structure and related material properties of Mg6BW were obtained from the Materials Project database (MP-ID: mp-1017056, 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_Mg6BW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52051249
_cell_length_b   5.83593628
_cell_length_c   11.33917269
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6BW
_chemical_formula_sum   'Mg12 B2 W2'
_cell_volume   299.14350944
_cell_formula_units_Z   2
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  -0.00000000  0.74434897  0.07189164  1.0
  Mg  Mg1  1  -0.00000000  0.25565103  0.07189164  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.32795700  1.0
  Mg  Mg3  1  0.50000000  0.26543551  0.40994956  1.0
  Mg  Mg4  1  0.50000000  0.73456449  0.40994956  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.17945592  1.0
  Mg  Mg6  1  -0.00000000  0.24434897  0.57189164  1.0
  Mg  Mg7  1  0.00000000  0.75565103  0.57189164  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.82795700  1.0
  Mg  Mg9  1  0.50000000  0.76543551  0.90994956  1.0
  Mg  Mg10  1  0.50000000  0.23456449  0.90994956  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.67945592  1.0
  B  B12  1  0.50000000  0.50000000  0.24117434  1.0
  B  B13  1  0.50000000  0.00000000  0.74117434  1.0
  W  W14  1  -0.00000000  0.50000000  0.28773035  1.0
  W  W15  1  0.00000000  0.00000000  0.78773035  1.0

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