Y3Np(BRu)16

High-Entropy Materials HEA

MP-ID: mp-3292420 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Y3Np(BRu)16

MP-ID

mp-3292420

Elements

Sites

Density

9.1341

g/cm³

Volume

417.01

Å³

Cell a

7.4528

Cell b

7.4528

Cell c

9.1668

α Angle

113.89

β Angle

113.89

γ Angle

90.22

Space Group

F222

Point Group

222

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
11.79	7.5076	7.2	(0,0,1)
13.26	6.6757	21.5	(1,0,-1)
16.79	5.2802	3.5	(1,-1,0)
16.86	5.2598	3.6	(1,1,-1)
21.39	4.1551	7.2	(1,0,-2)
23.70	3.7538	16.8	(0,0,2)
23.88	3.7264	7.2	(2,0,-1)
23.88	3.7264	7.2	(0,2,-1)
26.71	3.3379	3.6	(2,0,-2)
26.71	3.3379	10.9	(0,2,-2)
27.37	3.2586	16.4	(2,-1,-1)
27.45	3.2490	3.9	(2,1,-2)
29.19	3.0595	1.5	(1,-1,2)
29.23	3.0555	1.3	(1,1,-3)
32.13	2.7854	1.9	(0,1,-3)
32.23	2.7772	55.0	(2,-1,-2)
32.30	2.7712	47.7	(2,1,-3)
32.30	2.7712	47.7	(2,1,0)
33.90	2.6446	32.3	(2,0,-3)
33.96	2.6401	5.9	(2,-2,0)
34.09	2.6299	6.3	(2,2,-2)
36.67	2.4509	2.2	(3,0,-2)
39.86	2.2614	41.7	(1,-1,3)
39.89	2.2598	20.3	(1,1,-4)

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Energy Properties

Formation Energy/atom

-0.50459

eV/atom

Energy/atom

-19.06846

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0685

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

1.2300

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1585

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0274

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5422

J/mol·K

Ω Parameter

0.9472

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2828

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7411

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfilo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292420

Reference Citation

The crystal structure and related material properties of Y3Np(BRu)16 were obtained from the Materials Project database (MP-ID: mp-3292420, 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_Y3Np(BRu)16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45284379
_cell_length_b   7.45284314
_cell_length_c   9.16675276
_cell_angle_alpha   113.88744474
_cell_angle_beta   113.88744781
_cell_angle_gamma   90.22180886
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Np(BRu)16
_chemical_formula_sum   'Y3 Np1 B16 Ru16'
_cell_volume   417.00693319
_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  0.00000000  0.50000000  0.00000000  1.0
  Y  Y1  1  0.25000000  0.25000000  0.49999900  1.0
  Y  Y2  1  0.74999900  0.74999900  0.49999900  1.0
  Np  Np3  1  0.50000000  0.00000000  0.00000000  1.0
  B  B4  1  0.25046575  0.22243618  0.16595621  1.0
  B  B5  1  0.75178877  0.44183507  0.16443623  1.0
  B  B6  1  0.41264845  0.72260116  0.16443623  1.0
  B  B7  1  0.91549046  0.94352003  0.16595621  1.0
  B  B8  1  0.83674255  0.02687933  0.33997568  1.0
  B  B9  1  0.50323313  0.31309636  0.33997568  1.0
  B  B10  1  0.00388267  0.52483794  0.33738178  1.0
  B  B11  1  0.33349811  0.81254284  0.33738178  1.0
  B  B12  1  0.68745716  0.16650189  0.66261922  1.0
  B  B13  1  0.97516106  0.49611733  0.66261922  1.0
  B  B14  1  0.47312167  0.66325845  0.66002532  1.0
  B  B15  1  0.18690364  0.99676787  0.66002532  1.0
  B  B16  1  0.77739884  0.08735155  0.83556377  1.0
  B  B17  1  0.27756382  0.24953425  0.83404379  1.0
  B  B18  1  0.55647997  0.58450954  0.83404379  1.0
  B  B19  1  0.05816493  0.74821223  0.83556377  1.0
  Ru  Ru20  1  0.94579513  0.20914429  0.12075317  1.0
  Ru  Ru21  1  0.44829125  0.40769755  0.12233983  1.0
  Ru  Ru22  1  0.67404859  0.71464228  0.12233983  1.0
  Ru  Ru23  1  0.17495805  0.91160788  0.12075317  1.0
  Ru  Ru24  1  0.57180458  0.04165050  0.37536475  1.0
  Ru  Ru25  1  0.80356018  0.33371525  0.37536475  1.0
  Ru  Ru26  1  0.30391429  0.54235728  0.37570018  1.0
  Ru  Ru27  1  0.07178588  0.83334190  0.37570018  1.0
  Ru  Ru28  1  0.95764172  0.19608571  0.62429982  1.0
  Ru  Ru29  1  0.66665710  0.42821412  0.62429982  1.0
  Ru  Ru30  1  0.16628575  0.69643982  0.62463525  1.0
  Ru  Ru31  1  0.45834950  0.92819542  0.62463525  1.0
  Ru  Ru32  1  0.09230245  0.05170875  0.87766017  1.0
  Ru  Ru33  1  0.58839212  0.32504195  0.87924683  1.0
  Ru  Ru34  1  0.29085571  0.55420387  0.87924683  1.0
  Ru  Ru35  1  0.78535772  0.82595041  0.87766017  1.0

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