Np3Sn2BiRh3

High-Entropy Materials HEA

MP-ID: mp-3249491 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Np3Sn2BiRh3

MP-ID

mp-3249491

Elements

Sites

Density

12.2548

g/cm³

Volume

198.66

Å³

Cell a

7.6056

Cell b

7.5202

Cell c

4.0260

α Angle

90.00

β Angle

90.00

γ Angle

120.38

Space Group

Amm2

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
13.49	6.5615	2.0	(1,0,0)
22.08	4.0260	1.7	(0,0,1)
23.39	3.8028	7.7	(2,-1,0)
23.66	3.7598	2.8	(1,1,0)
25.97	3.4316	3.9	(1,0,1)
26.05	3.4209	3.0	(0,1,1)
27.18	3.2808	4.6	(2,0,0)
27.50	3.2439	12.5	(0,2,0)
32.38	2.7645	41.8	(2,-1,1)
32.59	2.7479	100.0	(1,1,1)
35.29	2.5433	81.7	(2,0,1)
35.54	2.5260	30.2	(0,2,1)
36.10	2.4882	23.7	(3,-1,0)
36.40	2.4680	23.2	(2,1,0)
36.59	2.4561	20.8	(1,2,0)
41.28	2.1872	25.4	(3,0,0)
41.77	2.1626	10.0	(0,3,0)
42.72	2.1166	5.2	(3,-1,1)
42.99	2.1041	6.1	(2,1,1)
43.14	2.0967	6.3	(1,2,1)
45.04	2.0130	32.6	(0,0,2)
47.84	1.9014	1.2	(4,-2,0)
48.42	1.8799	1.7	(2,2,0)
49.99	1.8247	6.6	(4,-1,0)

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Energy Properties

Formation Energy/atom

-0.73288

eV/atom

Energy/atom

-48.45243

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.4524

eV/atom

Volume/atom

22.07

Å³

c/a Ratio

0.5294

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.1390

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.056070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Np · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

2.6043

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.962%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3834

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.112

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwyl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249491

Reference Citation

The crystal structure and related material properties of Np3Sn2BiRh3 were obtained from the Materials Project database (MP-ID: mp-3249491, 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_Np3Sn2BiRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60558117
_cell_length_b   7.52020306
_cell_length_c   4.02603693
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.37627573
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np3Sn2BiRh3
_chemical_formula_sum   'Np3 Sn2 Bi1 Rh3'
_cell_volume   198.66033673
_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  0.59804827  0.00000000  0.50000000  1.0
  Np  Np1  1  0.40946169  0.42189490  0.50000000  1.0
  Np  Np2  1  0.98756679  0.57810510  0.50000000  1.0
  Sn  Sn3  1  0.74366866  0.74535428  0.00000000  1.0
  Sn  Sn4  1  0.99831538  0.25464572  0.00000000  1.0
  Bi  Bi5  1  0.25795863  0.00000000  0.00000000  1.0
  Rh  Rh6  1  0.98932928  0.00000000  0.50000000  1.0
  Rh  Rh7  1  0.33736631  0.65908033  0.00000000  1.0
  Rh  Rh8  1  0.67828598  0.34091967  0.00000000  1.0

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