HoNp3Sb5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292542 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

HoNp3Sb5

MP-ID

mp-3292542

Elements

Sites

Density

9.9781

g/cm³

Volume

494.17

Å³

Cell a

9.4411

Cell b

9.4411

Cell c

6.4018

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
18.80	4.7206	1.0	(2,-1,-1,0)
21.74	4.0881	8.1	(2,0,-2,0)
23.41	3.7993	22.4	(2,-1,-1,1)
27.87	3.2009	15.1	(0,0,0,2)
32.16	2.7830	62.1	(3,-1,-2,1)
32.86	2.7254	90.4	(3,0,-3,0)
33.84	2.6493	100.0	(2,-1,-1,2)
35.62	2.5203	1.7	(2,0,-2,2)
40.58	2.2233	2.9	(3,-1,-2,2)
40.74	2.2146	6.3	(4,-2,-2,1)
42.28	2.1375	27.9	(4,-1,-3,1)
43.62	2.0751	6.9	(3,0,-3,2)
46.72	1.9445	4.0	(2,-1,-1,3)
47.88	1.8997	25.3	(4,-2,-2,2)
48.53	1.8758	3.3	(5,-2,-3,0)
49.24	1.8504	2.7	(4,-1,-3,2)
50.72	1.8001	8.0	(5,-2,-3,1)
51.20	1.7842	1.7	(5,-1,-4,0)
52.08	1.7560	16.2	(3,-1,-2,3)
56.26	1.6353	6.4	(5,0,-5,0)
56.90	1.6184	1.9	(5,-2,-3,2)
57.59	1.6004	10.2	(0,0,0,4)
58.29	1.5829	2.3	(4,-2,-2,3)
58.67	1.5735	5.4	(6,-3,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.89194

eV/atom

Energy/atom

-46.50145

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.5015

eV/atom

Volume/atom

27.45

Å³

c/a Ratio

0.6781

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.3192

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045160

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3610

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.483

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.556

Related Tasks

Related computation task IDs (1)

aaahfiqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292542

Reference Citation

The crystal structure and related material properties of HoNp3Sb5 were obtained from the Materials Project database (MP-ID: mp-3292542, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HoNp3Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44114023
_cell_length_b   9.44114087
_cell_length_c   6.40174612
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999777
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoNp3Sb5
_chemical_formula_sum   'Ho2 Np6 Sb10'
_cell_volume   494.17186303
_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
  Ho  Ho0  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.00000000  0.00000000  0.50000000  1.0
  Np  Np2  1  0.61717641  0.00000000  0.25000000  1.0
  Np  Np3  1  0.38282359  0.00000000  0.75000000  1.0
  Np  Np4  1  0.00000000  0.61717641  0.25000000  1.0
  Np  Np5  1  1.00000000  0.38282359  0.75000000  1.0
  Np  Np6  1  0.38282359  0.38282359  0.25000000  1.0
  Np  Np7  1  0.61717641  0.61717641  0.75000000  1.0
  Sb  Sb8  1  0.27268013  0.00000000  0.25000000  1.0
  Sb  Sb9  1  0.72731987  0.00000000  0.75000000  1.0
  Sb  Sb10  1  1.00000000  0.27268013  0.25000000  1.0
  Sb  Sb11  1  0.00000000  0.72731987  0.75000000  1.0
  Sb  Sb12  1  0.72731987  0.72731987  0.25000000  1.0
  Sb  Sb13  1  0.27268013  0.27268013  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

Get direct link