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Na2MgSn

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865625 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Na2MgSn
MP-ID
mp-865625
Elements
3
Sites
8
Density
2.8627
g/cm³
Volume
219.26
ų
Cell a
5.0375
Å
Cell b
5.0382
Å
Cell c
9.9751
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.78 4.9876 81.4 (0,0,0,2)
20.35 4.3635 14.1 (0,1,-1,0)
20.36 4.3628 28.1 (1,0,-1,0)
22.24 3.9977 46.5 (0,1,-1,1)
22.24 3.9972 46.5 (1,0,-1,1)
22.24 3.9972 46.5 (1,-1,0,1)
27.15 3.2841 1.8 (0,1,-1,2)
27.16 3.2838 3.6 (1,0,-1,2)
33.90 2.6447 50.0 (0,1,-1,3)
33.90 2.6445 100.0 (1,0,-1,3)
35.64 2.5191 38.6 (1,1,-2,0)
35.64 2.5191 38.6 (1,-2,1,0)
35.65 2.5187 38.6 (2,-1,-1,0)
36.01 2.4938 15.6 (0,0,0,4)
40.10 2.2486 21.4 (1,1,-2,2)
40.10 2.2486 21.4 (1,-2,1,2)
40.11 2.2483 21.4 (2,-1,-1,2)
41.39 2.1817 2.3 (0,2,-2,0)
41.39 2.1814 2.4 (2,0,-2,0)
41.39 2.1814 2.4 (2,-2,0,0)
41.72 2.1650 1.7 (1,0,-1,4)
42.41 2.1314 9.1 (0,2,-2,1)
42.42 2.1310 18.2 (2,0,-2,1)
50.00 1.8241 16.6 (0,2,-2,3)
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Energy Properties

Formation Energy/atom
-0.18329
eV/atom
Energy/atom
-2.26417
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2921
eV/atom
Volume/atom
27.41
ų
c/a Ratio
1.9802

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
22.948
GPa
GVRH
18.808
GPa
Young's Modulus E
44.317
GPa
Poisson Ratio ν
0.178
Pugh Ratio K/G
1.220
Vickers Hardness Est.
5.819
GPa
Ductility
Ductile
Anisotropy
0.642
Lame λ
10.409
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.1998
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.124%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4208
smaller = more stable mixing
VEC
2.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.478
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Na-rich Multi-Component
Matrix Element
Na · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6420
Homogeneous Poisson ν
0.1780
Debye Temperature
278.7
K
Sound Velocity
2,823.3
m/s
Homogeneity
0.1780

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865625
Reference Citation

The crystal structure and related material properties of Na2MgSn were obtained from the Materials Project database (MP-ID: mp-865625, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Na2MgSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03746996
_cell_length_b   5.03823214
_cell_length_c   9.97509504
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99498257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgSn
_chemical_formula_sum   'Na4 Mg2 Sn2'
_cell_volume   219.26043571
_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  0.66666662  0.33333424  0.07988905  1.0
  Na  Na1  1  0.66666662  0.33333424  0.42011095  1.0
  Na  Na2  1  0.33333338  0.66666576  0.57988905  1.0
  Na  Na3  1  0.33333338  0.66666576  0.92011095  1.0
  Mg  Mg4  1  0.99986307  0.99972714  0.25000000  1.0
  Mg  Mg5  1  0.00013693  0.00027286  0.75000000  1.0
  Sn  Sn6  1  0.33325767  0.66651533  0.25000000  1.0
  Sn  Sn7  1  0.66674233  0.33348467  0.75000000  1.0
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