Mg14CoB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028392 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CoB

MP-ID

mp-1028392

Elements

Sites

Density

2.1104

g/cm³

Volume

322.61

Å³

Cell a

6.2163

Cell b

6.2163

Cell c

9.6402

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
9.17	9.6402	10.9	(0,0,0,1)
16.47	5.3834	3.4	(1,0,-1,0)
18.88	4.7002	12.5	(1,0,-1,1)
30.21	2.9582	4.1	(2,-1,-1,1)
32.45	2.7592	2.3	(1,0,-1,3)
32.45	2.7592	1.1	(0,1,-1,3)
33.29	2.6917	25.0	(2,0,-2,0)
34.60	2.5926	2.7	(2,0,-2,1)
37.31	2.4101	24.3	(0,0,0,4)
38.30	2.3501	100.0	(2,0,-2,2)
40.37	2.2341	1.8	(2,-1,-1,3)
43.88	2.0635	1.6	(2,0,-2,3)
45.56	1.9909	2.6	(3,-1,-2,1)
48.57	1.8746	1.4	(3,-1,-2,2)
50.85	1.7955	14.2	(2,0,-2,4)
53.29	1.7191	1.7	(3,-1,-2,3)
59.48	1.5541	16.7	(4,-2,-2,0)
67.94	1.3796	11.2	(2,0,-2,6)
67.94	1.3796	5.6	(0,2,-2,6)
69.89	1.3459	1.6	(4,0,-4,0)
72.35	1.3061	5.9	(4,-2,-2,4)
72.35	1.3061	11.9	(2,2,-4,4)
72.99	1.2963	12.9	(4,0,-4,2)
79.55	1.2050	2.3	(0,0,0,8)

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Energy Properties

Formation Energy/atom

0.24513

eV/atom

Energy/atom

-4.68929

eV/atom

Energy above Hull

0.2823

eV/atom

Uncorrected Energy

-2.0299

eV/atom

Volume/atom

20.16

Å³

c/a Ratio

1.5508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0167

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

0.3040

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.013%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2168

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.495

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028392

Reference Citation

The crystal structure and related material properties of Mg14CoB were obtained from the Materials Project database (MP-ID: mp-1028392, 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_Mg14CoB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21625070
_cell_length_b   6.21625022
_cell_length_c   9.64023891
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CoB
_chemical_formula_sum   'Mg14 Co1 B1'
_cell_volume   322.60821811
_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  0.16806986  0.83403443  0.12500000  1.0
  Mg  Mg1  1  0.16713785  0.83356843  0.62500000  1.0
  Mg  Mg2  1  0.66596557  0.33193014  0.12500000  1.0
  Mg  Mg3  1  0.66643157  0.33286215  0.62500000  1.0
  Mg  Mg4  1  0.66596557  0.83403443  0.12500000  1.0
  Mg  Mg5  1  0.66643157  0.83356843  0.62500000  1.0
  Mg  Mg6  1  0.32263152  0.17736848  0.37351339  1.0
  Mg  Mg7  1  0.32263152  0.17736848  0.87648661  1.0
  Mg  Mg8  1  0.32263152  0.64526403  0.37351339  1.0
  Mg  Mg9  1  0.32263152  0.64526403  0.87648661  1.0
  Mg  Mg10  1  0.85473597  0.17736848  0.37351339  1.0
  Mg  Mg11  1  0.85473597  0.17736848  0.87648661  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37278828  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87721172  1.0
  Co  Co14  1  0.16666700  0.33333300  0.12500000  1.0
  B  B15  1  0.16666700  0.33333300  0.62500000  1.0

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