HfNp3Sb5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294158 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

HfNp3Sb5

MP-ID

mp-3294158

Elements

Sites

Density

10.4461

g/cm³

Volume

476.35

Å³

Cell a

9.3682

Cell b

9.3682

Cell c

6.2674

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.91	8.1131	1.9	(1,0,-1,0)
21.91	4.0565	5.8	(2,0,-2,0)
21.91	4.0565	2.9	(0,2,-2,0)
23.71	3.7520	24.7	(2,-1,-1,1)
28.48	3.1337	14.3	(0,0,0,2)
32.51	2.7544	67.9	(3,-1,-2,1)
33.13	2.7044	88.8	(3,0,-3,0)
34.43	2.6046	100.0	(2,-1,-1,2)
36.22	2.4799	1.2	(2,0,-2,2)
41.15	2.1939	5.9	(4,-2,-2,1)
41.15	2.1939	2.9	(2,2,-4,1)
41.19	2.1917	3.5	(3,-1,-2,2)
42.69	2.1178	25.7	(4,-1,-3,1)
44.24	2.0474	5.1	(3,0,-3,2)
47.66	1.9080	4.3	(2,-1,-1,3)
48.53	1.8760	17.4	(4,-2,-2,2)
48.53	1.8760	8.7	(2,2,-4,2)
48.94	1.8613	2.5	(5,-2,-3,0)
48.94	1.8613	1.3	(3,2,-5,0)
49.89	1.8278	3.1	(4,-1,-3,2)
51.20	1.7842	8.7	(5,-2,-3,1)
51.63	1.7704	2.3	(5,-1,-4,0)
53.04	1.7265	17.2	(3,-1,-2,3)
53.81	1.7037	2.1	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-0.82778

eV/atom

Energy/atom

-47.80063

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.8006

eV/atom

Volume/atom

26.46

Å³

c/a Ratio

0.6690

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.9941

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

1.7621

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3507

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.791

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.556

Related Tasks

Related computation task IDs (1)

aaahflak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294158

Reference Citation

The crystal structure and related material properties of HfNp3Sb5 were obtained from the Materials Project database (MP-ID: mp-3294158, 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_HfNp3Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36814773
_cell_length_b   9.36814753
_cell_length_c   6.26735359
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000437
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNp3Sb5
_chemical_formula_sum   'Hf2 Np6 Sb10'
_cell_volume   476.34571422
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0
  Hf  Hf1  1  0.00000000  0.00000000  0.50000000  1.0
  Np  Np2  1  0.61758802  0.00000000  0.25000000  1.0
  Np  Np3  1  0.38241198  1.00000000  0.75000000  1.0
  Np  Np4  1  0.00000000  0.61758802  0.25000000  1.0
  Np  Np5  1  1.00000000  0.38241198  0.75000000  1.0
  Np  Np6  1  0.38241198  0.38241198  0.25000000  1.0
  Np  Np7  1  0.61758802  0.61758802  0.75000000  1.0
  Sb  Sb8  1  0.26437518  1.00000000  0.25000000  1.0
  Sb  Sb9  1  0.73562482  0.00000000  0.75000000  1.0
  Sb  Sb10  1  1.00000000  0.26437518  0.25000000  1.0
  Sb  Sb11  1  0.00000000  0.73562482  0.75000000  1.0
  Sb  Sb12  1  0.73562482  0.73562482  0.25000000  1.0
  Sb  Sb13  1  0.26437518  0.26437518  0.75000000  1.0
  Sb  Sb14  1  0.33333300  0.66666700  0.00000000  1.0
  Sb  Sb15  1  0.66666700  0.33333300  0.00000000  1.0
  Sb  Sb16  1  0.66666700  0.33333300  0.50000000  1.0
  Sb  Sb17  1  0.33333300  0.66666700  0.50000000  1.0

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