Hf6Co16Si7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672689 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Hf6Co16Si7

MP-ID

mp-672689

Elements

Sites

Density

10.2111

g/cm³

Volume

359.47

Å³

Cell a

7.9811

Cell b

7.9811

Cell c

7.9811

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
13.59	6.5165	7.9	(1,1,1)
13.59	6.5165	7.9	(0,0,1)
13.59	6.5165	7.9	(0,1,0)
13.59	6.5165	7.9	(1,0,0)
15.70	5.6435	14.7	(1,0,1)
15.70	5.6434	7.4	(1,1,0)
22.28	3.9905	3.6	(1,1,2)
22.28	3.9905	3.6	(1,2,1)
22.28	3.9905	3.6	(2,1,1)
22.28	3.9905	3.6	(0,1,-1)
22.28	3.9905	3.6	(1,0,-1)
22.28	3.9905	3.6	(1,-1,0)
27.37	3.2583	96.8	(2,2,2)
27.37	3.2583	96.8	(0,0,2)
27.37	3.2582	96.8	(0,2,0)
27.37	3.2582	96.8	(2,0,0)
31.71	2.8217	32.8	(2,0,2)
31.71	2.8217	16.4	(2,2,0)
34.64	2.5894	11.0	(2,2,3)
34.64	2.5894	11.0	(2,3,2)
34.64	2.5894	22.0	(3,2,2)
34.64	2.5894	11.0	(1,3,1)
34.64	2.5894	22.0	(3,1,1)
34.64	2.5894	11.0	(1,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.65906

eV/atom

Energy/atom

-7.96441

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3844

eV/atom

Volume/atom

12.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

AFM

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

Co · 0.552

Element Family

3d-TM

Solute Fraction

0.448

Interstitial Fraction

0.241

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2906

J/mol·K

Ω Parameter

0.3334

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.621%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2376

smaller = more stable mixing

VEC

6.759

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.276

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.706

Family

Co-based Alloy

Matrix Element

Co · 0.552

Related Tasks

Related computation task IDs (5)

aaadnxdm aaadwnpj aaaesfjt aaafizif aaagafxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672689

Reference Citation

The crystal structure and related material properties of Hf6Co16Si7 were obtained from the Materials Project database (MP-ID: mp-672689, 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_Hf6Co16Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98104518
_cell_length_b   7.98105148
_cell_length_c   7.98106493
_cell_angle_alpha   59.99976249
_cell_angle_beta   59.99973667
_cell_angle_gamma   59.99976170
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Co16Si7
_chemical_formula_sum   'Hf6 Co16 Si7'
_cell_volume   359.47053745
_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  0.20703777  0.79296081  0.79296048  1.0
  Hf  Hf1  1  0.79296135  0.79295902  0.20703962  1.0
  Hf  Hf2  1  0.79296163  0.20703879  0.20704179  1.0
  Hf  Hf3  1  0.20703997  0.20703991  0.79296072  1.0
  Hf  Hf4  1  0.79296127  0.20703823  0.79295872  1.0
  Hf  Hf5  1  0.20703844  0.79296103  0.20704124  1.0
  Co  Co6  1  0.61970407  0.61970401  0.14088931  1.0
  Co  Co7  1  0.17265896  0.48202405  0.17265959  1.0
  Co  Co8  1  0.85910972  0.38029633  0.38029622  1.0
  Co  Co9  1  0.51797693  0.82734082  0.82734070  1.0
  Co  Co10  1  0.48202288  0.17265898  0.17266025  1.0
  Co  Co11  1  0.82734130  0.82734117  0.51797480  1.0
  Co  Co12  1  0.17265887  0.17265853  0.48202593  1.0
  Co  Co13  1  0.14089052  0.61970582  0.61970135  1.0
  Co  Co14  1  0.17265783  0.17265722  0.17265754  1.0
  Co  Co15  1  0.38029608  0.38029708  0.85911028  1.0
  Co  Co16  1  0.61970424  0.61970396  0.61970200  1.0
  Co  Co17  1  0.38029505  0.85911144  0.38029635  1.0
  Co  Co18  1  0.38029586  0.38029736  0.38029544  1.0
  Co  Co19  1  0.82734211  0.82734195  0.82734234  1.0
  Co  Co20  1  0.61970548  0.14089103  0.61970127  1.0
  Co  Co21  1  0.82734136  0.51797617  0.82734084  1.0
  Si  Si22  1  0.50000126  -0.00000102  0.50000275  1.0
  Si  Si23  1  0.50000212  0.50000147  -0.00000164  1.0
  Si  Si24  1  0.50000048  0.49999891  0.50000043  1.0
  Si  Si25  1  -0.00000353  -0.00000168  0.50000314  1.0
  Si  Si26  1  -0.00000224  0.50000201  -0.00000248  1.0
  Si  Si27  1  -0.00000203  0.50000110  0.50000305  1.0
  Si  Si28  1  0.50000224  -0.00000151  -0.00000302  1.0

Get direct link