Mg14BC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026426 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14BC

MP-ID

mp-1026426

Elements

Sites

Density

1.8985

g/cm³

Volume

317.58

Å³

Cell a

6.0990

Cell b

6.0990

Cell c

9.8582

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 17)

2θ	d (Å)	I	hkl
16.79	5.2819	2.1	(1,0,-1,0)
24.71	3.6037	4.4	(1,0,-1,2)
33.94	2.6410	24.7	(2,0,-2,0)
36.46	2.4646	26.4	(0,0,0,4)
38.68	2.3279	100.0	(2,0,-2,2)
50.66	1.8018	15.0	(2,0,-2,4)
59.60	1.5513	1.3	(3,-1,-2,4)
60.74	1.5248	16.2	(4,-2,-2,0)
67.09	1.3951	17.9	(2,0,-2,6)
71.44	1.3205	2.5	(4,0,-4,0)
72.96	1.2967	6.0	(4,-2,-2,4)
72.96	1.2967	12.0	(2,2,-4,4)
74.37	1.2755	12.7	(4,0,-4,2)
77.45	1.2323	2.5	(0,0,0,8)
82.96	1.1639	2.1	(4,0,-4,4)
82.96	1.1639	1.0	(0,4,-4,4)
87.32	1.1167	2.8	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.42823

eV/atom

Energy/atom

-4.30076

eV/atom

Energy above Hull

0.4639

eV/atom

Uncorrected Energy

-1.9534

eV/atom

Volume/atom

19.85

Å³

c/a Ratio

1.6164

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.125

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

0.3131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3380

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.686

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)

aaacgkjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026426

Reference Citation

The crystal structure and related material properties of Mg14BC were obtained from the Materials Project database (MP-ID: mp-1026426, 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_Mg14BC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09900523
_cell_length_b   6.09900478
_cell_length_c   9.85821193
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000239
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14BC
_chemical_formula_sum   'Mg14 B1 C1'
_cell_volume   317.57532487
_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  0.16626723  0.83313311  0.12500000  1.0
  Mg  Mg1  1  0.16520139  0.83260020  0.62500000  1.0
  Mg  Mg2  1  0.66686689  0.33373277  0.12500000  1.0
  Mg  Mg3  1  0.66739980  0.33479861  0.62500000  1.0
  Mg  Mg4  1  0.66686689  0.83313311  0.12500000  1.0
  Mg  Mg5  1  0.66739980  0.83260020  0.62500000  1.0
  Mg  Mg6  1  0.32728621  0.17271379  0.37591823  1.0
  Mg  Mg7  1  0.32728621  0.17271379  0.87408177  1.0
  Mg  Mg8  1  0.32728621  0.65457343  0.37591823  1.0
  Mg  Mg9  1  0.32728621  0.65457343  0.87408177  1.0
  Mg  Mg10  1  0.84542657  0.17271379  0.37591823  1.0
  Mg  Mg11  1  0.84542657  0.17271379  0.87408177  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37518331  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87481669  1.0
  B  B14  1  0.16666700  0.33333300  0.12500000  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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