Mg14CoB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028436 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CoB

MP-ID

mp-1028436

Elements

Sites

Density

2.0459

g/cm³

Volume

332.79

Å³

Cell a

6.3287

Cell b

6.4644

Cell c

9.4615

α Angle

90.00

β Angle

90.00

γ Angle

120.71

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
9.35	9.4615	21.3	(0,0,1)
15.95	5.5577	8.0	(1,-1,0)
16.29	5.4411	7.4	(1,0,0)
18.52	4.7921	12.6	(1,-1,1)
18.76	4.7307	3.1	(0,0,2)
18.81	4.7168	8.4	(1,0,1)
24.71	3.6024	7.5	(1,-1,2)
24.94	3.5701	1.3	(1,0,2)
28.21	3.1634	1.6	(2,-1,0)
28.21	3.1634	1.6	(1,1,0)
28.30	3.1538	2.5	(0,0,3)
29.78	3.0001	4.9	(2,-1,1)
32.21	2.7789	10.3	(2,-2,0)
32.21	2.7789	10.3	(0,2,0)
32.65	2.7430	4.0	(1,-1,3)
32.82	2.7286	10.6	(1,0,3)
32.92	2.7206	16.8	(2,0,0)
34.10	2.6296	3.2	(2,-1,2)
34.30	2.6146	1.6	(2,0,1)
37.54	2.3961	100.0	(2,-2,2)
38.04	2.3654	21.2	(0,0,4)
38.16	2.3584	31.1	(2,0,2)
39.94	2.2573	4.4	(1,-2,3)
40.38	2.2335	1.2	(2,-1,3)

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Energy Properties

Formation Energy/atom

0.20022

eV/atom

Energy/atom

-4.73421

eV/atom

Energy above Hull

0.2374

eV/atom

Uncorrected Energy

-2.0748

eV/atom

Volume/atom

20.80

Å³

c/a Ratio

1.4950

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8653

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002600

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

0.704

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028436

Reference Citation

The crystal structure and related material properties of Mg14CoB were obtained from the Materials Project database (MP-ID: mp-1028436, 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   6.32870497
_cell_length_b   6.46437682
_cell_length_c   9.46145429
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.71172383
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CoB
_chemical_formula_sum   'Mg14 Co1 B1'
_cell_volume   332.79016040
_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  0.18464078  0.34231989  0.62500000  1.0
  Mg  Mg1  1  0.18114254  0.84057077  0.62500000  1.0
  Mg  Mg2  1  0.76324921  0.38865396  0.12500000  1.0
  Mg  Mg3  1  0.65997586  0.32918468  0.62500000  1.0
  Mg  Mg4  1  0.76324921  0.87459424  0.12500000  1.0
  Mg  Mg5  1  0.65997586  0.83079018  0.62500000  1.0
  Mg  Mg6  1  0.30625867  0.14337831  0.31270386  1.0
  Mg  Mg7  1  0.30625867  0.14337831  0.93729614  1.0
  Mg  Mg8  1  0.30625867  0.66288136  0.31270386  1.0
  Mg  Mg9  1  0.30625867  0.66288136  0.93729614  1.0
  Mg  Mg10  1  0.83876709  0.16938405  0.37415018  1.0
  Mg  Mg11  1  0.83876709  0.16938405  0.87584982  1.0
  Mg  Mg12  1  0.82663913  0.66332006  0.37654337  1.0
  Mg  Mg13  1  0.82663913  0.66332006  0.87345663  1.0
  Co  Co14  1  0.12896113  0.31448006  0.12500000  1.0
  B  B15  1  0.10295831  0.80147865  0.12500000  1.0

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