NaLiMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021282 · Space group: Amm2 (#38)
Basic Information
Formula
NaLiMg6
MP-ID
mp-1021282
Elements
3
Sites
16
Density
1.5491
g/cm³
Volume
376.80
ų
Cell a
5.2414
Å
Cell b
6.4462
Å
Cell c
11.1521
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 |
|---|---|---|---|
| 15.88 | 5.5809 | 7.3 | (0,1,1) |
| 15.89 | 5.5761 | 3.1 | (0,0,2) |
| 16.92 | 5.2414 | 2.5 | (1,0,0) |
| 23.28 | 3.8206 | 5.6 | (1,1,1) |
| 23.29 | 3.8191 | 3.1 | (1,0,2) |
| 27.68 | 3.2231 | 1.0 | (0,2,0) |
| 27.70 | 3.2203 | 1.6 | (0,1,3) |
| 32.08 | 2.7905 | 25.3 | (0,2,2) |
| 32.10 | 2.7880 | 11.9 | (0,0,4) |
| 32.61 | 2.7455 | 1.0 | (1,2,0) |
| 32.64 | 2.7438 | 2.6 | (1,1,3) |
| 34.21 | 2.6207 | 40.1 | (2,0,0) |
| 36.48 | 2.4631 | 100.0 | (1,2,2) |
| 36.50 | 2.4615 | 51.0 | (1,0,4) |
| 37.93 | 2.3722 | 1.5 | (2,1,1) |
| 47.60 | 1.9103 | 16.0 | (2,2,2) |
| 47.62 | 1.9095 | 7.5 | (2,0,4) |
| 57.16 | 1.6115 | 8.5 | (0,4,0) |
| 57.21 | 1.6101 | 17.0 | (0,2,6) |
| 62.74 | 1.4808 | 18.9 | (3,2,2) |
| 62.76 | 1.4805 | 9.6 | (3,0,4) |
| 67.08 | 1.3952 | 2.5 | (0,4,4) |
| 67.15 | 1.3940 | 1.4 | (0,0,8) |
| 68.33 | 1.3728 | 9.6 | (2,4,0) |
Energy Properties
Formation Energy/atom
0.05484
eV/atom
Energy/atom
-3.81600
eV/atom
Energy above Hull
0.0757
eV/atom
Uncorrected Energy
-1.5633
eV/atom
Volume/atom
23.55
ų
c/a Ratio
2.1277
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0031
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
6.2108
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.763%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1542
smaller = more stable mixing
VEC
1.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.783
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.738
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-1021282
Reference Citation
The crystal structure and related material properties of NaLiMg6 were obtained from the Materials Project database (MP-ID: mp-1021282, 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_NaLiMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24143900
_cell_length_b 6.44616900
_cell_length_c 11.15211500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiMg6
_chemical_formula_sum 'Na2 Li2 Mg12'
_cell_volume 376.79875774
_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 0.16822800 1.0
Na Na1 1 0.50000000 0.00000000 0.66822800 1.0
Li Li2 1 0.00000000 0.50000000 0.33491200 1.0
Li Li3 1 0.00000000 0.00000000 0.83491200 1.0
Mg Mg4 1 0.00000000 0.24697600 0.08195300 1.0
Mg Mg5 1 0.00000000 0.75302400 0.08195300 1.0
Mg Mg6 1 0.00000000 0.50000000 0.83346900 1.0
Mg Mg7 1 0.50000000 0.24818300 0.91660200 1.0
Mg Mg8 1 0.50000000 0.75181700 0.91660200 1.0
Mg Mg9 1 0.50000000 0.50000000 0.66628200 1.0
Mg Mg10 1 0.00000000 0.74697600 0.58195300 1.0
Mg Mg11 1 0.00000000 0.25302400 0.58195300 1.0
Mg Mg12 1 0.00000000 0.00000000 0.33346900 1.0
Mg Mg13 1 0.50000000 0.74818300 0.41660200 1.0
Mg Mg14 1 0.50000000 0.25181700 0.41660200 1.0
Mg Mg15 1 0.50000000 0.00000000 0.16628200 1.0
