NaMg6Si
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021165 · Space group: Amm2 (#38)
Basic Information
Formula
NaMg6Si
MP-ID
mp-1021165
Elements
3
Sites
16
Density
1.8492
g/cm³
Volume
353.63
ų
Cell a
5.0192
Å
Cell b
6.3386
Å
Cell c
11.1154
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.21 | 2.7789 | 13.1 | (0,0,4) |
| 32.52 | 2.7531 | 23.7 | (0,2,2) |
| 35.78 | 2.5096 | 37.2 | (2,0,0) |
| 36.98 | 2.4311 | 49.9 | (1,0,4) |
| 37.25 | 2.4138 | 100.0 | (1,2,2) |
| 48.90 | 1.8625 | 7.7 | (2,0,4) |
| 49.12 | 1.8547 | 14.1 | (2,2,2) |
| 57.63 | 1.5994 | 17.4 | (0,2,6) |
| 58.22 | 1.5846 | 8.4 | (0,4,0) |
| 65.08 | 1.4333 | 8.7 | (3,0,4) |
| 65.26 | 1.4298 | 17.7 | (3,2,2) |
| 67.40 | 1.3894 | 1.2 | (0,0,8) |
| 68.12 | 1.3766 | 2.7 | (0,4,4) |
| 69.72 | 1.3488 | 18.9 | (2,2,6) |
| 70.25 | 1.3399 | 9.2 | (2,4,0) |
| 70.30 | 1.3391 | 7.1 | (1,0,8) |
| 71.00 | 1.3275 | 13.2 | (1,4,4) |
| 75.81 | 1.2548 | 3.7 | (4,0,0) |
| 78.72 | 1.2156 | 1.5 | (2,0,8) |
| 79.40 | 1.2069 | 3.3 | (2,4,4) |
| 84.77 | 1.1436 | 1.4 | (4,0,4) |
| 84.94 | 1.1418 | 2.6 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.12974
eV/atom
Energy/atom
-1.93899
eV/atom
Energy above Hull
0.1705
eV/atom
Uncorrected Energy
-1.9479
eV/atom
Volume/atom
22.10
ų
c/a Ratio
2.2146
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0044
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
0.125
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
0.5309
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.172%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2467
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.938
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
0.675
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-1021165
Reference Citation
The crystal structure and related material properties of NaMg6Si were obtained from the Materials Project database (MP-ID: mp-1021165, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_NaMg6Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01919700
_cell_length_b 6.33855400
_cell_length_c 11.11540900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg6Si
_chemical_formula_sum 'Na2 Mg12 Si2'
_cell_volume 353.63063743
_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 0.16692100 1.0
Na Na1 1 0.50000000 0.00000000 0.66692100 1.0
Mg Mg2 1 0.50000000 0.25152600 0.41651700 1.0
Mg Mg3 1 0.50000000 0.74847400 0.41651700 1.0
Mg Mg4 1 0.00000000 0.75535700 0.08448200 1.0
Mg Mg5 1 0.00000000 0.24464300 0.08448200 1.0
Mg Mg6 1 0.00000000 0.00000000 0.33156800 1.0
Mg Mg7 1 0.00000000 0.50000000 0.33493500 1.0
Mg Mg8 1 0.50000000 0.75152600 0.91651700 1.0
Mg Mg9 1 0.50000000 0.24847400 0.91651700 1.0
Mg Mg10 1 0.00000000 0.25535700 0.58448200 1.0
Mg Mg11 1 0.00000000 0.74464300 0.58448200 1.0
Mg Mg12 1 0.00000000 0.50000000 0.83156800 1.0
Mg Mg13 1 0.00000000 0.00000000 0.83493500 1.0
Si Si14 1 0.50000000 0.00000000 0.16457500 1.0
Si Si15 1 0.50000000 0.50000000 0.66457500 1.0
