Hf3Si3Ni2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9605 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Hf3Si3Ni2

MP-ID

mp-9605

Elements

Sites

Density

10.1972

g/cm³

Volume

240.07

Å³

Cell a

3.8192

Cell b

5.2508

Cell c

12.8511

α Angle

90.00

β Angle

90.00

γ Angle

111.33

Space Group

Cmcm

Point Group

mmm

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
13.78	6.4255	4.5	(0,0,2)
18.14	4.8913	2.8	(0,1,0)
25.03	3.5577	16.4	(1,-1,0)
25.99	3.4287	26.5	(1,-1,1)
27.68	3.2226	38.6	(0,1,3)
27.77	3.2128	8.8	(0,0,4)
28.68	3.1125	16.0	(1,-1,2)
32.72	2.7369	4.5	(1,-1,3)
33.37	2.6853	7.8	(0,1,4)
36.22	2.4799	9.0	(1,-2,0)
36.75	2.4456	7.1	(0,2,0)
36.92	2.4350	37.2	(1,-2,1)
36.92	2.4350	37.2	(1,1,1)
37.43	2.4025	18.5	(0,2,1)
37.73	2.3844	100.0	(1,-1,4)
38.93	2.3136	11.8	(1,-2,2)
39.42	2.2857	5.8	(0,2,2)
39.61	2.2752	25.7	(0,1,5)
42.10	2.1462	32.3	(1,-2,3)
42.19	2.1418	14.3	(0,0,6)
42.57	2.1239	17.0	(0,2,3)
46.25	1.9631	6.8	(1,-2,4)
46.68	1.9460	3.7	(0,2,4)
47.62	1.9096	30.7	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.90669

eV/atom

Energy/atom

-24.12406

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1241

eV/atom

Volume/atom

15.00

Å³

c/a Ratio

3.3648

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

Hf · 0.375

Element Family

5d-TM

Solute Fraction

0.625

Interstitial Fraction

0.375

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

0.2799

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.253%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2924

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.434

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.375

Related Tasks

Related computation task IDs (5)

aaadmxfc aaadqznb aaaelsgl aaaeudai aaafwzpx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9605

Reference Citation

The crystal structure and related material properties of Hf3Si3Ni2 were obtained from the Materials Project database (MP-ID: mp-9605, 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…

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Raw CIF Data

# generated using pymatgen
data_Hf3Si3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81922179
_cell_length_b   5.25081174
_cell_length_c   12.85105857
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.32632553
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Si3Ni2
_chemical_formula_sum   'Hf6 Si6 Ni4'
_cell_volume   240.06806099
_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  0.86614083  0.73228166  0.25000000  1.0
  Hf  Hf1  1  0.13385917  0.26771834  0.75000000  1.0
  Hf  Hf2  1  0.42640521  0.85281142  0.61768593  1.0
  Hf  Hf3  1  0.57359479  0.14718858  0.38231407  1.0
  Hf  Hf4  1  0.57359479  0.14718858  0.11768593  1.0
  Hf  Hf5  1  0.42640521  0.85281142  0.88231407  1.0
  Si  Si6  1  0.16073292  0.32146685  0.25000000  1.0
  Si  Si7  1  0.83926708  0.67853315  0.75000000  1.0
  Si  Si8  1  0.11194099  0.22388098  0.54073199  1.0
  Si  Si9  1  0.88805901  0.77611902  0.45926801  1.0
  Si  Si10  1  0.88805901  0.77611902  0.04073199  1.0
  Si  Si11  1  0.11194099  0.22388098  0.95926801  1.0
  Ni  Ni12  1  0.71882240  0.43764479  0.91111238  1.0
  Ni  Ni13  1  0.28117760  0.56235521  0.08888762  1.0
  Ni  Ni14  1  0.28117760  0.56235521  0.41111238  1.0
  Ni  Ni15  1  0.71882240  0.43764479  0.58888762  1.0

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