Np4Al15(SiIr2)3

高熵材料 HEA

MP-ID: mp-3293007 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Np4Al15(SiIr2)3

MP-ID

mp-3293007

Elements

Sites

Density

9.3577

g/cm³

Volume

459.65

Å³

Cell a

7.5304

Cell b

7.5326

Cell c

9.3125

α Angle

90.00

β Angle

90.00

γ Angle

119.52

Space Group

Point Group

Crystal System

Monoclinic

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
13.51	6.5546	8.1	(0,1,-1,0)
13.51	6.5527	7.8	(1,0,-1,0)
13.61	6.5067	17.6	(1,-1,0,0)
16.54	5.3600	27.9	(0,1,-1,1)
16.54	5.3590	20.0	(1,0,-1,1)
19.06	4.6563	5.2	(0,0,0,2)
23.44	3.7960	4.4	(0,1,-1,2)
23.44	3.7956	4.0	(1,0,-1,2)
23.45	3.7929	18.0	(1,1,-2,0)
23.49	3.7866	8.4	(1,-1,0,2)
23.62	3.7662	16.4	(1,-2,1,0)
23.63	3.7651	15.8	(2,-1,-1,0)
25.36	3.5127	39.7	(1,1,-2,1)
25.51	3.4915	37.4	(1,-2,1,1)
25.52	3.4906	36.6	(2,-1,-1,1)
27.21	3.2773	1.1	(0,2,-2,0)
27.22	3.2763	1.3	(2,0,-2,0)
27.41	3.2534	10.5	(2,-2,0,0)
28.88	3.0914	7.7	(0,2,-2,1)
28.89	3.0906	8.7	(2,0,-2,1)
30.40	2.9407	95.6	(1,1,-2,2)
30.53	2.9282	98.8	(1,-2,1,2)
30.53	2.9277	100.0	(2,-1,-1,2)
31.90	2.8055	5.0	(0,1,-1,3)

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Energy Properties

Formation Energy/atom

-0.85565

eV/atom

Energy/atom

-28.48264

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4826

eV/atom

Volume/atom

16.42

Å³

c/a Ratio

1.2367

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.8182

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.536

Element Family

PostTransition-Noble

Solute Fraction

0.464

Interstitial Fraction

0.107

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1818

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8252

J/mol·K

Ω Parameter

1.3959

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2787

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.838

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8525

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293007

Reference Citation

The crystal structure and related material properties of Np4Al15(SiIr2)3 were obtained from the Materials Project database (MP-ID: mp-3293007, 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_Np4Al15(SiIr2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53039572
_cell_length_b   7.53259446
_cell_length_c   9.31251733
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.52260455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np4Al15(SiIr2)3
_chemical_formula_sum   'Np4 Al15 Si3 Ir6'
_cell_volume   459.65212414
_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  0.00409388  0.67733060  0.25000000  1.0
  Np  Np1  1  0.00561251  0.32082747  0.75000000  1.0
  Np  Np2  1  0.66829288  0.99040958  0.25000000  1.0
  Np  Np3  1  0.32155498  0.00534851  0.75000000  1.0
  Al  Al4  1  0.99867693  0.33220819  0.07604599  1.0
  Al  Al5  1  0.99927933  0.65992371  0.92482797  1.0
  Al  Al6  1  0.99927933  0.65992371  0.57517203  1.0
  Al  Al7  1  0.33824188  0.00764173  0.42507414  1.0
  Al  Al8  1  0.99867693  0.33220819  0.42395401  1.0
  Al  Al9  1  0.65983492  0.99696484  0.57437277  1.0
  Al  Al10  1  0.65983492  0.99696484  0.92562723  1.0
  Al  Al11  1  0.33824188  0.00764173  0.07492586  1.0
  Al  Al12  1  0.34027051  0.34047497  0.55753167  1.0
  Al  Al13  1  0.66921190  0.66591602  0.44440407  1.0
  Al  Al14  1  0.66921190  0.66591602  0.05559593  1.0
  Al  Al15  1  0.34027051  0.34047497  0.94246833  1.0
  Al  Al16  1  0.66504005  0.45221817  0.75000000  1.0
  Al  Al17  1  0.54970123  0.34462819  0.25000000  1.0
  Al  Al18  1  0.44751474  0.66468080  0.75000000  1.0
  Si  Si19  1  0.11983943  0.12330247  0.25000000  1.0
  Si  Si20  1  0.86752646  0.86779192  0.75000000  1.0
  Si  Si21  1  0.33333841  0.54292148  0.25000000  1.0
  Ir  Ir22  1  0.67081652  0.33012436  0.00145285  1.0
  Ir  Ir23  1  0.32996432  0.66931197  0.00908318  1.0
  Ir  Ir24  1  0.32996432  0.66931197  0.49091682  1.0
  Ir  Ir25  1  0.67081652  0.33012436  0.49854715  1.0
  Ir  Ir26  1  0.00245091  0.00270561  0.99785920  1.0
  Ir  Ir27  1  0.00245091  0.00270561  0.50214080  1.0

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