Mg14NiB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028348 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14NiB

MP-ID

mp-1028348

Elements

Sites

Density

2.0793

g/cm³

Volume

327.25

Å³

Cell a

6.2059

Cell b

6.2059

Cell c

9.8116

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
9.01	9.8116	11.3	(0,0,0,1)
16.49	5.3745	2.1	(1,0,-1,0)
16.49	5.3745	1.1	(0,1,-1,0)
18.83	4.7136	13.4	(1,0,-1,1)
30.21	2.9585	1.5	(2,-1,-1,1)
30.21	2.9585	3.0	(1,1,-2,1)
32.03	2.7939	3.9	(1,0,-1,3)
33.34	2.6872	24.7	(2,0,-2,0)
34.61	2.5918	3.1	(2,0,-2,1)
36.64	2.4529	25.2	(0,0,0,4)
38.19	2.3568	100.0	(2,0,-2,2)
40.06	2.2510	2.0	(2,-1,-1,3)
43.59	2.0763	1.7	(2,0,-2,3)
45.61	1.9892	2.8	(3,-1,-2,1)
48.50	1.8768	1.1	(3,-1,-2,2)
49.45	1.8433	1.1	(1,0,-1,5)
50.37	1.8117	14.6	(2,0,-2,4)
53.07	1.7256	1.8	(3,-1,-2,3)
59.59	1.5515	5.6	(4,-2,-2,0)
59.59	1.5515	11.1	(2,2,-4,0)
63.08	1.4737	1.0	(4,-1,-3,1)
66.99	1.3970	11.6	(2,0,-2,6)
66.99	1.3970	5.8	(0,2,-2,6)
70.03	1.3436	1.7	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.21767

eV/atom

Energy/atom

-1.98772

eV/atom

Energy above Hull

0.2687

eV/atom

Uncorrected Energy

-1.9877

eV/atom

Volume/atom

20.45

Å³

c/a Ratio

1.5810

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

0.3588

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.081%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2211

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.409

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028348

Reference Citation

The crystal structure and related material properties of Mg14NiB were obtained from the Materials Project database (MP-ID: mp-1028348, 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_Mg14NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20589684
_cell_length_b   6.20589637
_cell_length_c   9.81163601
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NiB
_chemical_formula_sum   'Mg14 Ni1 B1'
_cell_volume   327.25110384
_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  0.16666172  0.83333036  0.12500000  1.0
  Mg  Mg1  1  0.16607640  0.83303770  0.62500000  1.0
  Mg  Mg2  1  0.66666964  0.33333828  0.12500000  1.0
  Mg  Mg3  1  0.66696230  0.33392360  0.62500000  1.0
  Mg  Mg4  1  0.66666964  0.83333036  0.12500000  1.0
  Mg  Mg5  1  0.66696230  0.83303770  0.62500000  1.0
  Mg  Mg6  1  0.32516551  0.17483449  0.37499471  1.0
  Mg  Mg7  1  0.32516551  0.17483449  0.87500529  1.0
  Mg  Mg8  1  0.32516551  0.65033202  0.37499471  1.0
  Mg  Mg9  1  0.32516551  0.65033202  0.87500529  1.0
  Mg  Mg10  1  0.84966798  0.17483449  0.37499471  1.0
  Mg  Mg11  1  0.84966798  0.17483449  0.87500529  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37334519  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87665481  1.0
  Ni  Ni14  1  0.16666700  0.33333300  0.12500000  1.0
  B  B15  1  0.16666700  0.33333300  0.62500000  1.0

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