Mg14CoSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028377 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CoSb

MP-ID

mp-1028377

Elements

Sites

Density

2.5032

g/cm³

Volume

345.60

Å³

Cell a

6.2386

Cell b

6.2386

Cell c

10.2532

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
8.62	10.2532	3.7	(0,0,0,1)
16.41	5.4028	33.6	(1,0,-1,0)
17.30	5.1266	9.6	(0,0,0,2)
18.56	4.7798	7.9	(1,0,-1,1)
23.93	3.7189	15.7	(1,0,-1,2)
23.93	3.7189	7.9	(0,1,-1,2)
26.07	3.4177	2.3	(0,0,0,3)
28.62	3.1193	8.2	(2,-1,-1,0)
29.94	2.9843	3.4	(2,-1,-1,1)
30.96	2.8883	3.8	(1,0,-1,3)
33.16	2.7014	27.8	(2,0,-2,0)
33.63	2.6648	10.3	(2,-1,-1,2)
34.33	2.6123	1.8	(2,0,-2,1)
35.01	2.5633	25.7	(0,0,0,4)
37.64	2.3899	100.0	(2,0,-2,2)
38.89	2.3159	7.4	(1,0,-1,4)
44.36	2.0421	1.4	(3,-1,-2,0)
44.36	2.0421	2.7	(2,1,-3,0)
45.28	2.0027	1.8	(3,-1,-2,1)
45.82	1.9804	4.8	(2,-1,-1,4)
47.95	1.8971	9.1	(3,-1,-2,2)
48.99	1.8594	17.7	(2,0,-2,4)
50.69	1.8009	1.6	(3,0,-3,0)
52.18	1.7530	1.5	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.05006

eV/atom

Energy/atom

-2.08050

eV/atom

Energy above Hull

0.1176

eV/atom

Uncorrected Energy

-2.0685

eV/atom

Volume/atom

21.60

Å³

c/a Ratio

1.6435

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0152

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

0.000

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

0.3020

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.732%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2187

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.434

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.784

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgngz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028377

Reference Citation

The crystal structure and related material properties of Mg14CoSb were obtained from the Materials Project database (MP-ID: mp-1028377, 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_Mg14CoSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23864285
_cell_length_b   6.23864237
_cell_length_c   10.25316221
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CoSb
_chemical_formula_sum   'Mg14 Co1 Sb1'
_cell_volume   345.59596488
_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  0.16211158  0.83105529  0.12500000  1.0
  Mg  Mg1  1  0.16712836  0.83356368  0.62500000  1.0
  Mg  Mg2  1  0.66894471  0.33788842  0.12500000  1.0
  Mg  Mg3  1  0.66643632  0.33287164  0.62500000  1.0
  Mg  Mg4  1  0.66894471  0.83105529  0.12500000  1.0
  Mg  Mg5  1  0.66643632  0.83356368  0.62500000  1.0
  Mg  Mg6  1  0.32821034  0.17178966  0.35726171  1.0
  Mg  Mg7  1  0.32821034  0.17178966  0.89273829  1.0
  Mg  Mg8  1  0.32821034  0.65642168  0.35726171  1.0
  Mg  Mg9  1  0.32821034  0.65642168  0.89273829  1.0
  Mg  Mg10  1  0.84357832  0.17178966  0.35726171  1.0
  Mg  Mg11  1  0.84357832  0.17178966  0.89273829  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37585484  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87414516  1.0
  Co  Co14  1  0.16666700  0.33333300  0.12500000  1.0
  Sb  Sb15  1  0.16666700  0.33333300  0.62500000  1.0

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