Mg14NbMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026510 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14NbMo

MP-ID

mp-1026510

Elements

Sites

Density

2.5878

g/cm³

Volume

339.52

Å³

Cell a

6.2962

Cell b

6.2962

Cell c

9.8897

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
16.26	5.4527	40.8	(1,0,-1,0)
17.94	4.9448	9.5	(0,0,0,2)
24.30	3.6629	24.1	(1,0,-1,2)
28.35	3.1481	9.5	(2,-1,-1,0)
32.85	2.7263	19.2	(2,0,-2,0)
32.85	2.7263	9.6	(0,2,-2,0)
33.75	2.6556	11.5	(2,-1,-1,2)
36.34	2.4724	24.2	(0,0,0,4)
37.68	2.3875	100.0	(2,0,-2,2)
40.04	2.2518	8.2	(1,0,-1,4)
43.93	2.0609	4.1	(3,-1,-2,0)
46.72	1.9444	4.7	(2,-1,-1,4)
47.81	1.9023	11.1	(3,-1,-2,2)
49.79	1.8315	17.1	(2,0,-2,4)
50.19	1.8176	1.9	(3,0,-3,0)
53.73	1.7060	3.2	(3,0,-3,2)
58.28	1.5831	1.2	(3,-1,-2,4)
58.28	1.5831	2.4	(2,1,-3,4)
58.50	1.5778	2.0	(1,0,-1,6)
58.65	1.5740	16.8	(4,-2,-2,0)
61.30	1.5123	2.2	(4,-1,-3,0)
61.86	1.4999	2.1	(4,-2,-2,2)
63.53	1.4644	1.3	(3,0,-3,4)
63.73	1.4602	1.7	(2,-1,-1,6)

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Energy Properties

Formation Energy/atom

0.21838

eV/atom

Energy/atom

-2.51746

eV/atom

Energy above Hull

0.2277

eV/atom

Uncorrected Energy

-2.5175

eV/atom

Volume/atom

21.22

Å³

c/a Ratio

1.5707

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9843

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005840

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

2.4720

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.750%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2129

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.809

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.711

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkne

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026510

Reference Citation

The crystal structure and related material properties of Mg14NbMo were obtained from the Materials Project database (MP-ID: mp-1026510, 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_Mg14NbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29617649
_cell_length_b   6.29617599
_cell_length_c   9.88966728
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbMo
_chemical_formula_sum   'Mg14 Nb1 Mo1'
_cell_volume   339.52054022
_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  0.17035021  0.83517460  0.12500000  1.0
  Mg  Mg1  1  0.16810158  0.83405029  0.62500000  1.0
  Mg  Mg2  1  0.66482540  0.32964979  0.12500000  1.0
  Mg  Mg3  1  0.66594971  0.33189842  0.62500000  1.0
  Mg  Mg4  1  0.66482540  0.83517460  0.12500000  1.0
  Mg  Mg5  1  0.66594971  0.83405029  0.62500000  1.0
  Mg  Mg6  1  0.32487628  0.17512372  0.37753502  1.0
  Mg  Mg7  1  0.32487628  0.17512372  0.87246498  1.0
  Mg  Mg8  1  0.32487628  0.64975357  0.37753502  1.0
  Mg  Mg9  1  0.32487628  0.64975357  0.87246498  1.0
  Mg  Mg10  1  0.85024643  0.17512372  0.37753502  1.0
  Mg  Mg11  1  0.85024643  0.17512372  0.87246498  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37328549  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87671451  1.0
  Nb  Nb14  1  0.16666700  0.33333300  0.12500000  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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