NaMg6Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017325 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaMg6Mo

MP-ID

mp-1017325

Elements

Sites

Density

2.5396

g/cm³

Volume

346.23

Å³

Cell a

5.0608

Cell b

6.3307

Cell c

10.8066

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
16.23	5.4624	37.8	(0,1,1)
16.41	5.4033	18.8	(0,0,2)
17.52	5.0608	14.6	(1,0,0)
23.97	3.7124	23.4	(1,1,1)
24.09	3.6937	11.9	(1,0,2)
28.19	3.1654	4.4	(0,2,0)
28.51	3.1309	9.8	(0,1,3)
32.79	2.7312	20.1	(0,2,2)
33.16	2.7017	19.3	(0,0,4)
33.39	2.6837	5.6	(1,2,0)
33.66	2.6625	10.1	(1,1,3)
35.48	2.5304	35.2	(2,0,0)
37.42	2.4035	100.0	(1,2,2)
37.75	2.3833	34.7	(1,0,4)
39.24	2.2960	8.2	(2,1,1)
39.32	2.2916	4.1	(2,0,2)
43.71	2.0711	1.6	(0,3,1)
44.07	2.0549	2.1	(0,2,4)
44.28	2.0454	2.5	(0,1,5)
45.91	1.9765	2.2	(2,2,0)
46.12	1.9680	5.1	(2,1,3)
47.43	1.9168	6.1	(1,3,1)
47.77	1.9040	5.5	(1,2,4)
47.97	1.8964	4.5	(1,1,5)

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Energy Properties

Formation Energy/atom

0.34382

eV/atom

Energy/atom

-2.40245

eV/atom

Energy above Hull

0.3438

eV/atom

Uncorrected Energy

-2.4025

eV/atom

Volume/atom

21.64

Å³

c/a Ratio

2.1354

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007240

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

4.1250

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3239

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.632

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwzh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017325

Reference Citation

The crystal structure and related material properties of NaMg6Mo were obtained from the Materials Project database (MP-ID: mp-1017325, 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_NaMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06076600
_cell_length_b   6.33073900
_cell_length_c   10.80663100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6Mo
_chemical_formula_sum   'Na2 Mg12 Mo2'
_cell_volume   346.22704436
_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
  Na  Na0  1  0.00000000  0.50000000  0.33504600  1.0
  Na  Na1  1  0.00000000  0.00000000  0.83504600  1.0
  Mg  Mg2  1  0.00000000  0.26709900  0.09248000  1.0
  Mg  Mg3  1  0.00000000  0.73290100  0.09248000  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.83481400  1.0
  Mg  Mg5  1  0.50000000  0.25119600  0.91569100  1.0
  Mg  Mg6  1  0.50000000  0.74880400  0.91569100  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.66261300  1.0
  Mg  Mg8  1  0.00000000  0.76709900  0.59248000  1.0
  Mg  Mg9  1  0.00000000  0.23290100  0.59248000  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.33481400  1.0
  Mg  Mg11  1  0.50000000  0.75119600  0.41569100  1.0
  Mg  Mg12  1  0.50000000  0.24880400  0.41569100  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.16261300  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.15118400  1.0
  Mo  Mo15  1  0.50000000  0.00000000  0.65118400  1.0

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