Mg14BW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026451 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14BW

MP-ID

mp-1026451

Elements

Sites

Density

2.7545

g/cm³

Volume

322.48

Å³

Cell a

6.1799

Cell b

6.1799

Cell c

9.7499

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
9.07	9.7499	80.8	(0,0,0,1)
16.56	5.3520	52.7	(1,0,-1,0)
18.20	4.8750	11.9	(0,0,0,2)
18.92	4.6916	100.0	(1,0,-1,1)
24.70	3.6040	29.1	(1,0,-1,2)
27.44	3.2500	7.3	(0,0,0,3)
28.89	3.0900	12.2	(2,-1,-1,0)
30.34	2.9456	11.1	(2,-1,-1,1)
30.34	2.9456	22.3	(1,1,-2,1)
32.22	2.7779	29.2	(1,0,-1,3)
33.49	2.6760	25.6	(2,0,-2,0)
33.49	2.6760	12.8	(0,2,-2,0)
34.36	2.6099	14.6	(2,-1,-1,2)
34.76	2.5806	15.5	(2,0,-2,1)
34.76	2.5806	7.7	(0,2,-2,1)
36.88	2.4375	33.1	(0,0,0,4)
38.37	2.3458	89.8	(2,0,-2,2)
38.37	2.3458	44.9	(0,2,-2,2)
40.27	2.2394	4.9	(2,-1,-1,3)
40.27	2.2394	9.8	(1,1,-2,3)
40.67	2.2183	11.2	(1,0,-1,4)
43.82	2.0658	12.1	(2,0,-2,3)
44.80	2.0229	3.4	(3,-1,-2,0)
44.80	2.0229	1.7	(1,2,-3,0)

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Energy Properties

Formation Energy/atom

0.30076

eV/atom

Energy/atom

-7.01701

eV/atom

Energy above Hull

0.3457

eV/atom

Uncorrected Energy

-2.3278

eV/atom

Volume/atom

20.15

Å³

c/a Ratio

1.5777

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.063

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.5550

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.252%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2997

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.229

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkkx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026451

Reference Citation

The crystal structure and related material properties of Mg14BW were obtained from the Materials Project database (MP-ID: mp-1026451, 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_Mg14BW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17993330
_cell_length_b   6.17993283
_cell_length_c   9.74992510
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000251
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14BW
_chemical_formula_sum   'Mg14 B1 W1'
_cell_volume   322.47751813
_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  0.17013893  0.83506897  0.12500000  1.0
  Mg  Mg1  1  0.16565762  0.83282831  0.62500000  1.0
  Mg  Mg2  1  0.66493103  0.32986107  0.12500000  1.0
  Mg  Mg3  1  0.66717169  0.33434238  0.62500000  1.0
  Mg  Mg4  1  0.66493103  0.83506897  0.12500000  1.0
  Mg  Mg5  1  0.66717169  0.83282831  0.62500000  1.0
  Mg  Mg6  1  0.32279557  0.17720443  0.37734795  1.0
  Mg  Mg7  1  0.32279557  0.17720443  0.87265205  1.0
  Mg  Mg8  1  0.32279557  0.64559214  0.37734795  1.0
  Mg  Mg9  1  0.32279557  0.64559214  0.87265205  1.0
  Mg  Mg10  1  0.85440786  0.17720443  0.37734795  1.0
  Mg  Mg11  1  0.85440786  0.17720443  0.87265205  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37189792  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87810208  1.0
  B  B14  1  0.16666700  0.33333300  0.62500000  1.0
  W  W15  1  0.16666700  0.33333300  0.12500000  1.0

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