Mg14NbB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026514 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14NbB

MP-ID

mp-1026514

Elements

Sites

Density

2.2290

g/cm³

Volume

330.76

Å³

Cell a

6.2097

Cell b

6.2097

Cell c

9.9048

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
8.93	9.9048	21.4	(0,0,0,1)
16.48	5.3777	11.1	(1,0,-1,0)
17.91	4.9524	2.1	(0,0,0,2)
18.78	4.7261	26.8	(1,0,-1,1)
24.43	3.6430	3.7	(1,0,-1,2)
27.01	3.3016	2.6	(0,0,0,3)
28.75	3.1048	2.0	(2,-1,-1,0)
30.17	2.9627	10.0	(2,-1,-1,1)
31.80	2.8136	6.4	(1,0,-1,3)
31.80	2.8136	3.2	(0,1,-1,3)
33.32	2.6889	16.9	(2,0,-2,0)
33.32	2.6889	8.4	(0,2,-2,0)
34.08	2.6306	2.2	(2,-1,-1,2)
34.57	2.5949	4.4	(2,0,-2,1)
34.57	2.5949	2.2	(0,2,-2,1)
36.28	2.4762	25.4	(0,0,0,4)
38.08	2.3630	100.0	(2,0,-2,2)
39.86	2.2618	3.1	(2,-1,-1,3)
40.09	2.2492	2.1	(1,0,-1,4)
43.40	2.0849	2.9	(2,0,-2,3)
45.56	1.9911	5.7	(3,-1,-2,1)
48.41	1.8804	2.3	(3,-1,-2,2)
48.41	1.8804	1.2	(1,2,-3,2)
49.00	1.8589	1.7	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

0.25577

eV/atom

Energy/atom

-2.21969

eV/atom

Energy above Hull

0.3520

eV/atom

Uncorrected Energy

-2.2197

eV/atom

Volume/atom

20.67

Å³

c/a Ratio

1.5951

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

0.5420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.022%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1857

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.006

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)

aaacgkni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026514

Reference Citation

The crystal structure and related material properties of Mg14NbB were obtained from the Materials Project database (MP-ID: mp-1026514, 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_Mg14NbB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20964747
_cell_length_b   6.20964698
_cell_length_c   9.90477856
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000253
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbB
_chemical_formula_sum   'Mg14 Nb1 B1'
_cell_volume   330.75715521
_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  0.17365688  0.83682794  0.12500000  1.0
  Mg  Mg1  1  0.16378816  0.83189358  0.62500000  1.0
  Mg  Mg2  1  0.66317206  0.32634312  0.12500000  1.0
  Mg  Mg3  1  0.66810642  0.33621184  0.62500000  1.0
  Mg  Mg4  1  0.66317206  0.83682794  0.12500000  1.0
  Mg  Mg5  1  0.66810642  0.83189358  0.62500000  1.0
  Mg  Mg6  1  0.32334715  0.17665285  0.38190253  1.0
  Mg  Mg7  1  0.32334715  0.17665285  0.86809747  1.0
  Mg  Mg8  1  0.32334715  0.64669531  0.38190253  1.0
  Mg  Mg9  1  0.32334715  0.64669531  0.86809747  1.0
  Mg  Mg10  1  0.85330469  0.17665285  0.38190253  1.0
  Mg  Mg11  1  0.85330469  0.17665285  0.86809747  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.36792769  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.88207231  1.0
  Nb  Nb14  1  0.16666700  0.33333300  0.12500000  1.0
  B  B15  1  0.16666700  0.33333300  0.62500000  1.0

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