NaNiN

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

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

Materials Project API

Basic Information

Formula

NaNiN

MP-ID

mp-1029466

Elements

Sites

Density

3.6252

g/cm³

Volume

175.33

Å³

Cell a

3.4418

Cell b

5.7426

Cell c

8.8706

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

2.5773

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

60.312

GPa

G_VRH

29.100

GPa

Young's Modulus E

75.205

GPa

Poisson Ratio ν

0.292

Pugh Ratio K/G

2.073

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-1.727

Lame λ

40.912

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

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

Phase Tendency

Related Tasks

Related computation task IDs (6)

aaaclrdi aaadbrhb aaadqdum aaadvges aaaeplti aaafayby

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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