Np2Zn3Ga

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248886 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Np2Zn3Ga

MP-ID

mp-3248886

Elements

Sites

Density

11.1175

g/cm³

Volume

110.52

Å³

Cell a

5.5160

Cell b

5.5160

Cell c

5.7539

α Angle

58.57

β Angle

58.57

γ Angle

50.61

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
21.78	4.0812	73.1	(1,0,0)
21.82	4.0733	35.9	(1,1,0)
31.09	2.8770	4.5	(1,1,2)
38.17	2.3578	50.3	(1,-1,0)
38.25	2.3532	100.0	(2,1,0)
38.28	2.3515	32.5	(1,0,2)
38.28	2.3515	32.5	(0,1,2)
38.28	2.3514	32.5	(2,1,2)
38.28	2.3514	32.5	(1,2,2)
38.30	2.3500	32.6	(0,0,2)
38.30	2.3498	32.6	(2,2,2)
44.39	2.0406	12.0	(2,0,0)
44.48	2.0367	6.1	(2,2,0)
50.02	1.8236	1.4	(2,0,2)
50.02	1.8236	1.4	(0,2,2)
50.08	1.8216	1.4	(0,1,-2)
50.08	1.8216	1.4	(1,0,-2)
50.08	1.8214	2.8	(3,2,2)
55.18	1.6645	11.5	(1,-1,2)
55.18	1.6645	11.5	(1,-1,-2)
55.19	1.6644	11.5	(3,1,2)
55.19	1.6644	11.5	(1,3,2)
55.26	1.6624	11.2	(1,1,-2)
55.26	1.6622	11.2	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.27558

eV/atom

Energy/atom

-34.31275

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.3128

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

1.0431

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.5763

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.077600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.4057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1655

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.630

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Related Tasks

Related computation task IDs (1)

aaahcwbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248886

Reference Citation

The crystal structure and related material properties of Np2Zn3Ga were obtained from the Materials Project database (MP-ID: mp-3248886, 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

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Raw CIF Data

# generated using pymatgen
data_Np2Zn3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51596242
_cell_length_b   5.51596228
_cell_length_c   5.75392295
_cell_angle_alpha   58.56651893
_cell_angle_beta   58.56650490
_cell_angle_gamma   50.61147170
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np2Zn3Ga
_chemical_formula_sum   'Np2 Zn3 Ga1'
_cell_volume   110.52098560
_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
  Np  Np0  1  0.50014617  0.50014617  0.25377324  1.0
  Np  Np1  1  0.50015962  0.50015962  0.74587816  1.0
  Zn  Zn2  1  0.16691450  0.16691450  0.83313709  1.0
  Zn  Zn3  1  0.83037123  0.83037123  0.66968199  1.0
  Zn  Zn4  1  0.16726997  0.16726997  0.33270765  1.0
  Ga  Ga5  1  0.83513851  0.83513851  0.16482286  1.0

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