HfNi2Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078574 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfNi2Sb

MP-ID

mp-1078574

Elements

Sites

Density

11.1877

g/cm³

Volume

123.98

Å³

Cell a

4.1733

Cell b

4.1733

Cell c

8.2196

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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
24.63	3.6142	3.8	(1,0,-1,0)
26.95	3.3085	29.6	(1,0,-1,1)
26.95	3.3085	14.8	(1,-1,0,1)
33.00	2.7140	80.9	(1,0,-1,2)
33.00	2.7140	40.5	(1,-1,0,2)
41.35	2.1834	86.2	(1,0,-1,3)
41.35	2.1834	43.1	(1,-1,0,3)
43.36	2.0866	50.0	(1,1,-2,0)
43.36	2.0866	100.0	(2,-1,-1,0)
44.07	2.0549	10.4	(0,0,0,4)
51.13	1.7864	6.5	(1,0,-1,4)
51.80	1.7649	5.4	(2,0,-2,1)
51.80	1.7649	2.7	(2,-2,0,1)
55.55	1.6542	27.6	(2,0,-2,2)
61.47	1.5085	26.0	(2,0,-2,3)
61.47	1.5085	13.0	(2,-2,0,3)
62.02	1.4964	11.5	(1,0,-1,5)
63.54	1.4641	7.3	(1,1,-2,4)
63.54	1.4641	14.6	(2,-1,-1,4)
68.49	1.3699	1.9	(0,0,0,6)
69.24	1.3570	2.4	(2,0,-2,4)
69.79	1.3475	2.3	(2,1,-3,1)
69.79	1.3475	4.7	(3,-1,-2,1)
72.98	1.2963	8.2	(2,1,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.57616

eV/atom

Energy/atom

-6.98777

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2473

eV/atom

Volume/atom

15.50

Å³

c/a Ratio

1.9696

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4149

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.760%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2900

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.764

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Related Tasks

Related computation task IDs (5)

aaadmqom aaadsrof aaaemtqy aaaeupmu aaafjkjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078574

Reference Citation

The crystal structure and related material properties of HfNi2Sb were obtained from the Materials Project database (MP-ID: mp-1078574, 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_HfNi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17328126
_cell_length_b   4.17328126
_cell_length_c   8.21959543
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi2Sb
_chemical_formula_sum   'Hf2 Ni4 Sb2'
_cell_volume   123.97566200
_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  0.33333300  0.66666700  0.25000000  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.75000000  1.0
  Ni  Ni2  1  0.33333300  0.66666700  0.90343254  1.0
  Ni  Ni3  1  0.66666700  0.33333300  0.09656746  1.0
  Ni  Ni4  1  0.66666700  0.33333300  0.40343254  1.0
  Ni  Ni5  1  0.33333300  0.66666700  0.59656746  1.0
  Sb  Sb6  1  -0.00000000  -0.00000000  0.50000000  1.0
  Sb  Sb7  1  -0.00000000  -0.00000000  0.00000000  1.0

Get direct link