NaMg6Mo
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017321 · Space group: Amm2 (#38)
Basic Information
Formula
NaMg6Mo
MP-ID
mp-1017321
Elements
3
Sites
16
Density
2.5698
g/cm³
Volume
342.16
ų
Cell a
4.3533
Å
Cell b
8.8326
Å
Cell c
8.8986
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.13 | 6.2688 | 48.4 | (0,1,1) |
| 19.96 | 4.4493 | 7.5 | (0,0,2) |
| 20.11 | 4.4163 | 7.2 | (0,2,0) |
| 20.40 | 4.3533 | 6.7 | (1,0,0) |
| 24.90 | 3.5757 | 12.1 | (1,1,1) |
| 28.48 | 3.1344 | 6.6 | (0,2,2) |
| 28.69 | 3.1116 | 5.5 | (1,0,2) |
| 28.80 | 3.1003 | 5.6 | (1,2,0) |
| 31.82 | 2.8119 | 3.0 | (0,1,3) |
| 32.02 | 2.7952 | 3.5 | (0,3,1) |
| 35.28 | 2.5437 | 100.0 | (1,2,2) |
| 38.10 | 2.3620 | 8.6 | (1,1,3) |
| 38.27 | 2.3521 | 7.4 | (1,3,1) |
| 40.55 | 2.2247 | 16.1 | (0,0,4) |
| 40.87 | 2.2081 | 16.2 | (0,4,0) |
| 41.49 | 2.1767 | 16.1 | (2,0,0) |
| 44.04 | 2.0562 | 5.3 | (2,1,1) |
| 45.66 | 1.9868 | 1.3 | (0,2,4) |
| 45.80 | 1.9810 | 1.9 | (1,0,4) |
| 45.88 | 1.9780 | 1.4 | (0,4,2) |
| 46.09 | 1.9693 | 1.8 | (1,4,0) |
| 46.44 | 1.9552 | 1.6 | (2,0,2) |
| 46.51 | 1.9524 | 1.5 | (2,2,0) |
| 48.31 | 1.8838 | 6.7 | (1,3,3) |
Energy Properties
Formation Energy/atom
0.24241
eV/atom
Energy/atom
-2.50386
eV/atom
Energy above Hull
0.2424
eV/atom
Uncorrected Energy
-2.5039
eV/atom
Volume/atom
21.39
ų
c/a Ratio
2.0441
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0036
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
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
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.627
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017321
Reference Citation
The crystal structure and related material properties of NaMg6Mo were obtained from the Materials Project database (MP-ID: mp-1017321, 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 4.35332400
_cell_length_b 8.83255900
_cell_length_c 8.89860500
_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 342.16018144
_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 0.50000000 0.00000000 0.87051700 1.0
Na Na1 1 0.50000000 0.50000000 0.37051700 1.0
Mg Mg2 1 0.50000000 0.25294800 0.62489900 1.0
Mg Mg3 1 0.50000000 0.74705200 0.62489900 1.0
Mg Mg4 1 0.00000000 0.23198500 0.37599200 1.0
Mg Mg5 1 0.00000000 0.76801500 0.37599200 1.0
Mg Mg6 1 0.00000000 0.00000000 0.60263600 1.0
Mg Mg7 1 0.00000000 0.00000000 0.14865300 1.0
Mg Mg8 1 0.50000000 0.75294800 0.12489900 1.0
Mg Mg9 1 0.50000000 0.24705200 0.12489900 1.0
Mg Mg10 1 0.00000000 0.73198500 0.87599200 1.0
Mg Mg11 1 0.00000000 0.26801500 0.87599200 1.0
Mg Mg12 1 0.00000000 0.50000000 0.10263600 1.0
Mg Mg13 1 0.00000000 0.50000000 0.64865300 1.0
Mo Mo14 1 0.50000000 0.00000000 0.37641600 1.0
Mo Mo15 1 0.50000000 0.50000000 0.87641600 1.0
