Y2NpFe2Si7

High-Entropy Materials HEA

MP-ID: mp-3252648 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Y2NpFe2Si7

MP-ID

mp-3252648

Elements

Sites

Density

6.0959

g/cm³

Volume

196.98

Å³

Cell a

12.4900

Cell b

12.4900

Cell c

4.0272

α Angle

90.00

β Angle

90.00

γ Angle

161.73

Space Group

Cmmm

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
7.17	12.3315	70.3	(1,-1,0)
14.37	6.1658	8.0	(2,-2,0)
21.62	4.1105	29.5	(3,-3,0)
22.07	4.0272	14.3	(0,0,1)
22.71	3.9160	33.6	(1,0,0)
23.24	3.8282	45.6	(1,-1,1)
24.93	3.5723	35.4	(2,-1,0)
26.43	3.3717	9.6	(2,-2,1)
28.96	3.0829	5.2	(4,-4,0)
31.88	2.8075	64.4	(1,0,1)
34.04	2.6341	9.9	(4,-3,0)
34.04	2.6341	9.9	(3,-4,0)
36.43	2.4663	19.4	(5,-5,0)
36.65	2.4520	100.0	(3,-2,1)
36.71	2.4480	51.2	(4,-4,1)
39.99	2.2546	15.2	(5,-4,0)
39.99	2.2546	15.2	(4,-5,0)
40.94	2.2044	35.9	(4,-3,1)
43.00	2.1032	1.5	(5,-5,1)
44.06	2.0553	4.5	(6,-6,0)
45.02	2.0136	30.3	(0,0,2)
45.65	1.9873	2.0	(1,-1,2)
45.75	1.9832	28.9	(1,1,0)
46.14	1.9673	14.1	(5,-4,1)

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Energy Properties

Formation Energy/atom

-0.51938

eV/atom

Energy/atom

-18.34393

eV/atom

Energy above Hull

0.0275

eV/atom

Uncorrected Energy

-18.3439

eV/atom

Volume/atom

16.41

Å³

c/a Ratio

0.3224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8484

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.583

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

0.5076

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.369%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2707

smaller = more stable mixing

VEC

4.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.449

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252648

Reference Citation

The crystal structure and related material properties of Y2NpFe2Si7 were obtained from the Materials Project database (MP-ID: mp-3252648, 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_Y2NpFe2Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.48996770
_cell_length_b   12.48996730
_cell_length_c   4.02721098
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   161.72760052
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NpFe2Si7
_chemical_formula_sum   'Y2 Np1 Fe2 Si7'
_cell_volume   196.97590922
_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
  Y  Y0  1  0.09941575  0.90058425  0.50000000  1.0
  Y  Y1  1  0.46671178  0.53328822  0.50000000  1.0
  Np  Np2  1  0.78305369  0.21694631  0.00000000  1.0
  Fe  Fe3  1  0.65530165  0.34469835  0.00000000  1.0
  Fe  Fe4  1  0.91082920  0.08917080  0.00000000  1.0
  Si  Si5  1  0.37031896  0.62968104  0.00000000  1.0
  Si  Si6  1  0.56309423  0.43690577  0.00000000  1.0
  Si  Si7  1  0.87065471  0.12934529  0.50000000  1.0
  Si  Si8  1  0.00304476  0.99695524  0.00000000  1.0
  Si  Si9  1  0.19579966  0.80420034  0.00000000  1.0
  Si  Si10  1  0.28302240  0.71697760  0.50000000  1.0
  Si  Si11  1  0.69545421  0.30454579  0.50000000  1.0

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