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Na5LiN2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079063 · Space group: P2/m (#10)

Basic Information

Formula
Na5LiN2
MP-ID
mp-1079063
Elements
3
Sites
8
Density
1.6603
g/cm³
Volume
149.93
ų
Cell a
4.4499
Å
Cell b
4.3883
Å
Cell c
7.6780
Å
α Angle
89.52
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.53 7.6778 16.5 (0,0,1)
19.95 4.4499 5.1 (1,0,0)
20.24 4.3882 96.8 (0,1,0)
23.10 3.8500 2.6 (1,0,1)
23.26 3.8236 2.8 (0,1,1)
23.43 3.7962 4.1 (0,1,-1)
28.57 3.1245 4.9 (1,1,0)
30.76 2.9067 3.8 (1,0,2)
30.82 2.9013 36.6 (0,1,2)
30.96 2.8880 70.5 (1,1,-1)
35.06 2.5593 1.2 (0,0,3)
36.99 2.4304 2.3 (1,1,2)
37.21 2.4163 1.4 (1,1,-2)
40.55 2.2249 50.5 (2,0,0)
40.67 2.2185 100.0 (1,0,3)
41.14 2.1941 20.4 (0,2,0)
42.29 2.1370 1.4 (2,0,1)
45.69 1.9857 17.7 (1,1,3)
45.72 1.9844 18.2 (2,1,0)
45.97 1.9741 18.4 (1,1,-3)
47.36 1.9195 1.1 (2,1,-1)
47.56 1.9118 2.5 (0,2,2)
47.62 1.9097 30.4 (1,2,1)
47.80 1.9028 4.9 (1,2,-1)
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Energy Properties

Formation Energy/atom
0.16967
eV/atom
Energy/atom
-4.63847
eV/atom
Energy above Hull
0.2965
eV/atom
Uncorrected Energy
-2.9420
eV/atom
Volume/atom
18.74
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.625
Element Family
Alkali-AlkEarth
Solute Fraction
0.375
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
0.0248
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.462%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9102
smaller = more stable mixing
VEC
2.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-92.037
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.402
Family
Interstitial Alloy
Matrix Element
Na · 0.625

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079063
Reference Citation

The crystal structure and related material properties of Na5LiN2 were obtained from the Materials Project database (MP-ID: mp-1079063, 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_Na5LiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44988000
_cell_length_b   4.38829900
_cell_length_c   7.67803547
_cell_angle_alpha   89.52175077
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5LiN2
_chemical_formula_sum   'Na5 Li1 N2'
_cell_volume   149.92687720
_cell_formula_units_Z   1
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  0.09168300  0.66726300  1.0
  Na  Na1  1  0.00000000  0.91662000  0.83141500  1.0
  Na  Na2  1  0.50000000  0.50000000  0.00000000  1.0
  Na  Na3  1  0.50000000  0.90831700  0.33273700  1.0
  Na  Na4  1  0.00000000  0.08338000  0.16858500  1.0
  Li  Li5  1  0.00000000  0.50000000  0.50000000  1.0
  N  N6  1  0.00000000  0.00000000  0.50000000  1.0
  N  N7  1  0.50000000  0.00000000  0.00000000  1.0
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