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NaNiN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029466 · Space group: Pnma (#62)

Basic Information

Formula
NaNiN
MP-ID
mp-1029466
Elements
3
Sites
12
Density
3.6252
g/cm³
Volume
175.33
ų
Cell a
3.4418
Å
Cell b
5.7426
Å
Cell c
8.8706
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
18.40 4.8206 100.0 (0,1,1)
20.02 4.4353 65.1 (0,0,2)
25.37 3.5102 20.2 (0,1,2)
30.28 2.9522 6.2 (1,1,0)
31.15 2.8713 2.2 (0,2,0)
32.78 2.7318 22.5 (0,2,1)
32.94 2.7191 35.4 (1,0,2)
34.11 2.6289 34.9 (0,1,3)
36.56 2.4576 19.4 (1,1,2)
42.24 2.1397 55.3 (1,2,1)
43.31 2.0892 15.8 (1,1,3)
43.76 2.0688 22.4 (0,1,4)
43.96 2.0599 23.3 (0,2,3)
45.97 1.9743 8.4 (1,2,2)
48.66 1.8711 8.9 (0,3,1)
48.86 1.8642 4.2 (1,0,4)
51.54 1.7731 2.9 (1,1,4)
51.72 1.7675 2.1 (1,2,3)
53.23 1.7209 17.1 (2,0,0)
54.88 1.6729 4.6 (1,3,0)
56.81 1.6207 8.4 (2,1,1)
57.44 1.6044 6.1 (2,0,2)
59.01 1.5653 16.8 (1,3,2)
59.86 1.5452 2.7 (2,1,2)
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Energy Properties

Formation Energy/atom
-0.00576
eV/atom
Energy/atom
-8.23064
eV/atom
Energy above Hull
0.0685
eV/atom
Uncorrected Energy
-5.1228
eV/atom
Volume/atom
14.61
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
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
60.312
GPa
GVRH
29.100
GPa
Young's Modulus E
75.205
GPa
Poisson Ratio ν
0.292
Pugh Ratio K/G
2.073
Vickers Hardness Est.
3.125
GPa
Ductility
Brittle
Anisotropy
-1.727
Lame λ
40.912
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0924
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.391%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8621
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-71.206
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.384
Family
Na-rich Multi-Component
Matrix Element
Na · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-1.7270
Homogeneous Poisson ν
0.2920
Debye Temperature
384.9
K
Sound Velocity
3,161.5
m/s
Homogeneity
0.2920

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029466
Reference Citation

The crystal structure and related material properties of NaNiN were obtained from the Materials Project database (MP-ID: mp-1029466, 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_NaNiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44177700
_cell_length_b   5.74261700
_cell_length_c   8.87062300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNiN
_chemical_formula_sum   'Na4 Ni4 N4'
_cell_volume   175.32615254
_cell_formula_units_Z   4
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  0.25000000  0.06720400  0.66295600  1.0
  Na  Na1  1  0.25000000  0.43279600  0.16295600  1.0
  Na  Na2  1  0.75000000  0.93279600  0.33704400  1.0
  Na  Na3  1  0.75000000  0.56720400  0.83704400  1.0
  Ni  Ni4  1  0.25000000  0.61168900  0.55085100  1.0
  Ni  Ni5  1  0.25000000  0.88831100  0.05085100  1.0
  Ni  Ni6  1  0.75000000  0.38831100  0.44914900  1.0
  Ni  Ni7  1  0.75000000  0.11168900  0.94914900  1.0
  N  N8  1  0.25000000  0.19443600  0.93055800  1.0
  N  N9  1  0.25000000  0.30556400  0.43055800  1.0
  N  N10  1  0.75000000  0.80556400  0.06944200  1.0
  N  N11  1  0.75000000  0.69443600  0.56944200  1.0
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