Mg6NbMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016571 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NbMo

MP-ID

mp-1016571

Elements

Sites

Density

3.4938

g/cm³

Volume

318.13

Å³

Cell a

4.8107

Cell b

6.0383

Cell c

10.9517

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
16.19	5.4759	34.1	(0,0,2)
16.77	5.2878	100.0	(0,1,1)
24.63	3.6141	18.1	(1,0,2)
25.02	3.5584	7.1	(1,1,1)
28.57	3.1240	8.1	(0,1,3)
29.59	3.0191	13.5	(0,2,0)
32.71	2.7379	1.2	(0,0,4)
33.91	2.6439	47.3	(0,2,2)
34.22	2.6200	27.9	(1,1,3)
37.39	2.4053	42.5	(2,0,0)
37.81	2.3795	76.6	(1,0,4)
38.87	2.3170	85.4	(1,2,2)
40.98	2.2022	6.4	(2,0,2)
41.23	2.1895	20.0	(2,1,1)
45.84	1.9796	6.3	(0,3,1)
47.72	1.9059	3.8	(2,1,3)
48.07	1.8930	16.9	(1,1,5)
48.38	1.8813	6.7	(2,2,0)
48.73	1.8689	13.2	(1,2,4)
49.81	1.8307	2.2	(1,3,1)
51.35	1.7792	27.9	(2,2,2)
51.87	1.7626	2.4	(0,3,3)
53.71	1.7066	3.8	(1,0,6)
55.53	1.6550	6.4	(1,3,3)

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Energy Properties

Formation Energy/atom

0.23884

eV/atom

Energy/atom

-3.60238

eV/atom

Energy above Hull

0.2574

eV/atom

Uncorrected Energy

-3.6024

eV/atom

Volume/atom

19.88

Å³

c/a Ratio

2.2766

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0390

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

2.9622

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2838

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.886

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.657

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfvzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016571

Reference Citation

The crystal structure and related material properties of Mg6NbMo were obtained from the Materials Project database (MP-ID: mp-1016571, 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_Mg6NbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81066400
_cell_length_b   6.03828500
_cell_length_c   10.95173300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbMo
_chemical_formula_sum   'Mg12 Nb2 Mo2'
_cell_volume   318.12769543
_cell_formula_units_Z   2
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  0.00000000  0.25902200  0.07627200  1.0
  Mg  Mg1  1  0.00000000  0.74097800  0.07627200  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33181500  1.0
  Mg  Mg3  1  0.50000000  0.74262400  0.42296100  1.0
  Mg  Mg4  1  0.50000000  0.25737600  0.42296100  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16972400  1.0
  Mg  Mg6  1  0.00000000  0.75902200  0.57627200  1.0
  Mg  Mg7  1  0.00000000  0.24097800  0.57627200  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83181500  1.0
  Mg  Mg9  1  0.50000000  0.24262400  0.92296100  1.0
  Mg  Mg10  1  0.50000000  0.75737600  0.92296100  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66972400  1.0
  Nb  Nb12  1  0.00000000  0.50000000  0.31021200  1.0
  Nb  Nb13  1  0.00000000  0.00000000  0.81021200  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.18978500  1.0
  Mo  Mo15  1  0.50000000  0.00000000  0.68978500  1.0

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