NaMg6V
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021684 · Space group: Amm2 (#38)
Basic Information
Formula
NaMg6V
MP-ID
mp-1021684
Elements
3
Sites
16
Density
2.0059
g/cm³
Volume
363.86
ų
Cell a
5.1903
Å
Cell b
6.3343
Å
Cell c
11.0673
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 |
|---|---|---|---|
| 16.02 | 5.5337 | 4.5 | (0,0,2) |
| 16.12 | 5.4975 | 7.9 | (0,1,1) |
| 17.08 | 5.1903 | 3.3 | (1,0,0) |
| 23.50 | 3.7857 | 2.0 | (1,0,2) |
| 23.57 | 3.7740 | 4.3 | (1,1,1) |
| 27.99 | 3.1879 | 2.0 | (0,1,3) |
| 32.36 | 2.7668 | 14.1 | (0,0,4) |
| 32.58 | 2.7488 | 22.3 | (0,2,2) |
| 32.97 | 2.7164 | 1.8 | (1,1,3) |
| 33.14 | 2.7036 | 1.1 | (1,2,0) |
| 34.56 | 2.5951 | 39.5 | (2,0,0) |
| 36.81 | 2.4416 | 46.8 | (1,0,4) |
| 37.01 | 2.4291 | 100.0 | (1,2,2) |
| 38.36 | 2.3468 | 1.6 | (2,1,1) |
| 46.99 | 1.9337 | 1.2 | (1,2,4) |
| 47.19 | 1.9260 | 1.3 | (1,3,1) |
| 48.07 | 1.8928 | 8.8 | (2,0,4) |
| 48.23 | 1.8870 | 14.0 | (2,2,2) |
| 57.85 | 1.5939 | 16.1 | (0,2,6) |
| 58.26 | 1.5836 | 7.9 | (0,4,0) |
| 63.41 | 1.4669 | 8.6 | (3,0,4) |
| 63.54 | 1.4642 | 18.6 | (3,2,2) |
| 68.24 | 1.3744 | 2.8 | (0,4,4) |
| 69.17 | 1.3582 | 18.0 | (2,2,6) |
Energy Properties
Formation Energy/atom
0.26812
eV/atom
Energy/atom
-2.25793
eV/atom
Energy above Hull
0.2681
eV/atom
Uncorrected Energy
-2.2579
eV/atom
Volume/atom
22.74
ų
c/a Ratio
2.1323
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.6867
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.018380
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
2.4064
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.125%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1755
smaller = more stable mixing
VEC
2.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.571
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
C
Score
0.610
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-1021684
Reference Citation
The crystal structure and related material properties of NaMg6V were obtained from the Materials Project database (MP-ID: mp-1021684, 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_NaMg6V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19025500
_cell_length_b 6.33428900
_cell_length_c 11.06733200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg6V
_chemical_formula_sum 'Na2 Mg12 V2'
_cell_volume 363.85597225
_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 0.50000000 0.16859900 1.0
Na Na1 1 0.50000000 0.00000000 0.66859900 1.0
Mg Mg2 1 0.00000000 0.75135300 0.08249100 1.0
Mg Mg3 1 0.00000000 0.24864700 0.08249100 1.0
Mg Mg4 1 0.00000000 0.00000000 0.33410200 1.0
Mg Mg5 1 0.50000000 0.25950900 0.41263500 1.0
Mg Mg6 1 0.50000000 0.74049100 0.41263500 1.0
Mg Mg7 1 0.50000000 0.00000000 0.16752400 1.0
Mg Mg8 1 0.00000000 0.25135300 0.58249100 1.0
Mg Mg9 1 0.00000000 0.74864700 0.58249100 1.0
Mg Mg10 1 0.00000000 0.50000000 0.83410200 1.0
Mg Mg11 1 0.50000000 0.75950900 0.91263500 1.0
Mg Mg12 1 0.50000000 0.24049100 0.91263500 1.0
Mg Mg13 1 0.50000000 0.50000000 0.66752400 1.0
V V14 1 0.00000000 0.50000000 0.33952300 1.0
V V15 1 0.00000000 0.00000000 0.83952300 1.0
