Mg14CoMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028389 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CoMo

MP-ID

mp-1028389

Elements

Sites

Density

2.5311

g/cm³

Volume

324.84

Å³

Cell a

6.2081

Cell b

6.2081

Cell c

9.7325

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
9.09	9.7325	4.2	(0,0,0,1)
16.49	5.3764	44.6	(1,0,-1,0)
18.23	4.8662	9.6	(0,0,0,2)
18.86	4.7061	5.3	(1,0,-1,1)
24.68	3.6079	22.4	(1,0,-1,2)
28.76	3.1041	9.8	(2,-1,-1,0)
30.22	2.9573	1.3	(1,1,-2,1)
32.23	2.7777	1.9	(1,0,-1,3)
33.33	2.6882	41.4	(2,0,-2,0)
34.27	2.6170	11.4	(2,-1,-1,2)
34.62	2.5912	1.3	(2,0,-2,1)
36.94	2.4331	36.6	(0,0,0,4)
38.25	2.3530	100.0	(2,0,-2,2)
38.25	2.3530	50.0	(0,2,-2,2)
40.70	2.2167	8.9	(1,0,-1,4)
44.59	2.0321	3.4	(3,-1,-2,0)
47.48	1.9149	4.7	(2,-1,-1,4)
48.55	1.8752	4.2	(3,-1,-2,2)
48.55	1.8752	8.4	(2,1,-3,2)
50.60	1.8039	24.2	(2,0,-2,4)
50.96	1.7921	2.0	(3,0,-3,0)
54.57	1.6817	3.3	(3,0,-3,2)
59.24	1.5597	2.8	(3,-1,-2,4)
59.53	1.5529	1.8	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

0.19506

eV/atom

Energy/atom

-2.35529

eV/atom

Energy above Hull

0.1979

eV/atom

Uncorrected Energy

-2.3553

eV/atom

Volume/atom

20.30

Å³

c/a Ratio

1.5677

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0917

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000280

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

0.5497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.125%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2400

smaller = more stable mixing

VEC

2.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.704

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.731

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnhl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028389

Reference Citation

The crystal structure and related material properties of Mg14CoMo were obtained from the Materials Project database (MP-ID: mp-1028389, 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_Mg14CoMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20812641
_cell_length_b   6.20812594
_cell_length_c   9.73246183
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CoMo
_chemical_formula_sum   'Mg14 Co1 Mo1'
_cell_volume   324.84366314
_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  0.16614079  0.83306990  0.12500000  1.0
  Mg  Mg1  1  0.17082233  0.83541067  0.62500000  1.0
  Mg  Mg2  1  0.66693010  0.33385921  0.12500000  1.0
  Mg  Mg3  1  0.66458933  0.32917767  0.62500000  1.0
  Mg  Mg4  1  0.66693010  0.83306990  0.12500000  1.0
  Mg  Mg5  1  0.66458933  0.83541067  0.62500000  1.0
  Mg  Mg6  1  0.32306763  0.17693237  0.37212703  1.0
  Mg  Mg7  1  0.32306763  0.17693237  0.87787297  1.0
  Mg  Mg8  1  0.32306763  0.64613626  0.37212703  1.0
  Mg  Mg9  1  0.32306763  0.64613626  0.87787297  1.0
  Mg  Mg10  1  0.85386374  0.17693237  0.37212703  1.0
  Mg  Mg11  1  0.85386374  0.17693237  0.87787297  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37829794  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87170206  1.0
  Co  Co14  1  0.16666700  0.33333300  0.12500000  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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