NaLi6Np2N6

高熵材料 HEA

MP-ID: mp-3295110 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

NaLi6Np2N6

MP-ID

mp-3295110

Elements

Sites

Density

6.3253

g/cm³

Volume

163.47

Å³

Cell a

5.9334

Cell b

5.9334

Cell c

5.3616

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
16.53	5.3616	100.0	(0,0,0,1)
17.26	5.1385	55.8	(1,0,-1,0)
23.99	3.7098	16.2	(0,1,-1,1)
23.99	3.7098	32.4	(1,0,-1,1)
30.12	2.9667	39.3	(1,1,-2,0)
30.12	2.9667	19.7	(2,-1,-1,0)
33.43	2.6808	13.8	(0,0,0,2)
34.55	2.5958	73.0	(1,1,-2,1)
34.55	2.5958	36.5	(2,-1,-1,1)
34.92	2.5692	2.5	(0,2,-2,0)
34.92	2.5692	5.0	(2,0,-2,0)
37.85	2.3768	13.8	(1,0,-1,2)
38.87	2.3170	8.9	(2,-2,0,1)
38.87	2.3170	4.5	(2,0,-2,1)
45.61	1.9890	18.8	(1,-2,1,2)
45.61	1.9890	37.6	(2,-1,-1,2)
46.77	1.9422	2.8	(2,-3,1,0)
46.77	1.9422	4.2	(3,-2,-1,0)
46.77	1.9422	1.4	(3,-1,-2,0)
49.12	1.8549	5.8	(2,-2,0,2)
49.12	1.8549	2.9	(2,0,-2,2)
49.94	1.8260	4.7	(2,-3,1,1)
49.94	1.8260	7.0	(3,-2,-1,1)
49.94	1.8260	2.4	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-1.00335

eV/atom

Energy/atom

-16.91704

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9170

eV/atom

Volume/atom

10.90

Å³

c/a Ratio

0.9036

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8290

J/mol·K

Ω Parameter

0.0332

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9786

smaller = more stable mixing

VEC

2.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-104.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295110

Reference Citation

The crystal structure and related material properties of NaLi6Np2N6 were obtained from the Materials Project database (MP-ID: mp-3295110, 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_NaLi6Np2N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93337800
_cell_length_b   5.93338000
_cell_length_c   5.36159772
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi6Np2N6
_chemical_formula_sum   'Na1 Li6 Np2 N6'
_cell_volume   163.46659803
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.99086527  0.67163736  0.61397857  1.0
  Li  Li2  1  0.32836264  0.31922791  0.61397857  1.0
  Li  Li3  1  0.68077209  0.00913473  0.61397857  1.0
  Li  Li4  1  0.00913473  0.32836264  0.38602143  1.0
  Li  Li5  1  0.67163736  0.68077209  0.38602143  1.0
  Li  Li6  1  0.31922791  0.99086527  0.38602143  1.0
  Np  Np7  1  0.33333300  0.66666700  0.99615273  1.0
  Np  Np8  1  0.66666700  0.33333300  0.00384727  1.0
  N  N9  1  0.00108298  0.63225453  0.22452948  1.0
  N  N10  1  0.36774547  0.36882845  0.22452948  1.0
  N  N11  1  0.63117155  0.99891702  0.22452948  1.0
  N  N12  1  0.99891702  0.36774547  0.77547052  1.0
  N  N13  1  0.63225453  0.63117155  0.77547052  1.0
  N  N14  1  0.36882845  0.00108298  0.77547052  1.0

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