Hf8Co3Si16Ni9

High-Entropy Materials HEA

MP-ID: mp-3294315 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Hf8Co3Si16Ni9

MP-ID

mp-3294315

Elements

Sites

Density

9.0527

g/cm³

Volume

473.68

Å³

Cell a

5.1439

Cell b

6.7874

Cell c

13.5671

α Angle

90.14

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
13.05	6.7835	5.2	(0,0,2)
18.47	4.8041	35.9	(0,1,-2)
18.52	4.7920	36.2	(0,1,2)
22.65	3.9260	52.5	(1,1,-1)
22.67	3.9227	52.0	(1,1,1)
26.26	3.3937	1.8	(0,2,0)
26.28	3.3918	17.5	(0,0,4)
29.38	3.0396	19.4	(1,1,-3)
29.40	3.0381	15.1	(0,2,-2)
29.41	3.0371	7.3	(0,1,-4)
29.43	3.0351	19.7	(1,1,3)
29.46	3.0320	15.2	(0,2,2)
29.47	3.0310	7.6	(0,1,4)
32.27	2.7741	40.8	(1,2,-1)
32.30	2.7718	40.6	(1,2,1)
34.88	2.5720	37.8	(2,0,0)
37.39	2.4049	32.7	(2,0,2)
37.43	2.4029	76.0	(1,2,-3)
37.44	2.4020	10.3	(0,2,-4)
37.50	2.3984	74.2	(1,2,3)
37.54	2.3960	10.2	(0,2,4)
39.75	2.2675	49.6	(2,1,-2)
39.78	2.2662	49.9	(2,1,2)
39.81	2.2643	100.0	(1,1,-5)

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Energy Properties

Formation Energy/atom

-0.75337

eV/atom

Energy/atom

-18.78475

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7848

eV/atom

Volume/atom

13.16

Å³

c/a Ratio

2.6375

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0062

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2483

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3784

J/mol·K

Ω Parameter

0.3337

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.798%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2500

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.662

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9005

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflgl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294315

Reference Citation

The crystal structure and related material properties of Hf8Co3Si16Ni9 were obtained from the Materials Project database (MP-ID: mp-3294315, 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_Hf8Co3Si16Ni9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14390781
_cell_length_b   6.78737638
_cell_length_c   13.56712864
_cell_angle_alpha   90.14343482
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf8Co3Si16Ni9
_chemical_formula_sum   'Hf8 Co3 Si16 Ni9'
_cell_volume   473.67633947
_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
  Hf  Hf0  1  0.24952266  0.40031311  0.14621674  1.0
  Hf  Hf1  1  0.74951692  0.09811700  0.14645035  1.0
  Hf  Hf2  1  0.25044448  0.09891541  0.64578955  1.0
  Hf  Hf3  1  0.75046308  0.40181427  0.64592651  1.0
  Hf  Hf4  1  0.24952266  0.59968689  0.35378326  1.0
  Hf  Hf5  1  0.74951692  0.90188300  0.35354965  1.0
  Hf  Hf6  1  0.25044448  0.90108459  0.85421045  1.0
  Hf  Hf7  1  0.75046308  0.59818573  0.85407349  1.0
  Co  Co8  1  0.74941461  0.50000000  0.25000000  1.0
  Co  Co9  1  0.24943761  0.00000000  0.25000000  1.0
  Co  Co10  1  0.25046368  0.50000000  0.75000000  1.0
  Si  Si11  1  0.24933631  0.01992872  0.07210364  1.0
  Si  Si12  1  0.74936676  0.52283243  0.42806955  1.0
  Si  Si13  1  0.75068667  0.02381521  0.56848141  1.0
  Si  Si14  1  0.49928589  0.74963536  0.18881194  1.0
  Si  Si15  1  0.00221807  0.25159798  0.81171970  1.0
  Si  Si16  1  0.49869173  0.25150971  0.81172559  1.0
  Si  Si17  1  0.24933631  0.98007128  0.42789636  1.0
  Si  Si18  1  0.25069378  0.51991514  0.92859188  1.0
  Si  Si19  1  0.99969401  0.74952365  0.18881723  1.0
  Si  Si20  1  0.74936676  0.47716757  0.07193045  1.0
  Si  Si21  1  0.25069378  0.48008486  0.57140812  1.0
  Si  Si22  1  0.49928589  0.25036464  0.31118806  1.0
  Si  Si23  1  0.00221807  0.74840202  0.68828030  1.0
  Si  Si24  1  0.75068667  0.97618479  0.93151859  1.0
  Si  Si25  1  0.49869173  0.74849029  0.68827441  1.0
  Si  Si26  1  0.99969401  0.25047635  0.31118277  1.0
  Ni  Ni27  1  0.99990677  0.24879113  0.97995978  1.0
  Ni  Ni28  1  0.49974392  0.25183241  0.47970218  1.0
  Ni  Ni29  1  0.75053360  0.00000000  0.75000000  1.0
  Ni  Ni30  1  0.49986920  0.24789668  0.97996726  1.0
  Ni  Ni31  1  0.49986920  0.75210332  0.52003274  1.0
  Ni  Ni32  1  0.00063500  0.25306309  0.47969703  1.0
  Ni  Ni33  1  0.00063500  0.74693691  0.02030297  1.0
  Ni  Ni34  1  0.49974392  0.74816759  0.02029782  1.0
  Ni  Ni35  1  0.99990677  0.75120887  0.52004022  1.0

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