Hf6Fe16Si7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-640158 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Hf6Fe16Si7

MP-ID

mp-640158

Elements

Sites

Density

9.4336

g/cm³

Volume

380.40

Å³

Cell a

8.1329

Cell b

8.1329

Cell c

8.1329

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
13.33	6.6406	19.6	(1,0,0)
13.33	6.6406	19.6	(0,0,1)
13.33	6.6406	19.6	(0,1,0)
13.33	6.6404	19.6	(1,1,1)
15.41	5.7509	36.7	(1,0,1)
15.41	5.7509	18.4	(1,1,0)
21.86	4.0666	1.1	(1,0,-1)
21.86	4.0665	1.1	(1,-1,0)
21.86	4.0665	1.1	(0,1,-1)
21.86	4.0665	1.1	(2,1,1)
21.86	4.0665	1.1	(1,1,2)
21.86	4.0664	1.1	(1,2,1)
26.85	3.3203	96.6	(2,0,0)
26.85	3.3203	96.6	(0,0,2)
26.85	3.3203	96.6	(0,2,0)
26.85	3.3202	96.6	(2,2,2)
31.10	2.8755	37.3	(2,0,2)
31.10	2.8755	18.7	(2,2,0)
33.97	2.6387	16.4	(2,0,-1)
33.97	2.6387	16.4	(1,0,-2)
33.97	2.6387	16.4	(2,-1,0)
33.97	2.6387	16.4	(0,1,-2)
33.97	2.6387	16.4	(1,-2,0)
33.97	2.6387	16.4	(0,2,-1)

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Energy Properties

Formation Energy/atom

-0.54020

eV/atom

Energy/atom

-8.58298

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7553

eV/atom

Volume/atom

13.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4519

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 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

0.3747

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.434%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2252

smaller = more stable mixing

VEC

6.207

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.584

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Fe-rich Alloy

Matrix Element

Fe · 0.552

Related Tasks

Related computation task IDs (5)

aaadnxzw aaaduszw aaaeting aaafsmor aaagaqjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640158

Reference Citation

The crystal structure and related material properties of Hf6Fe16Si7 were obtained from the Materials Project database (MP-ID: mp-640158, 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_Hf6Fe16Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13294314
_cell_length_b   8.13287768
_cell_length_c   8.13293488
_cell_angle_alpha   60.00115060
_cell_angle_beta   60.00141738
_cell_angle_gamma   60.00121900
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Fe16Si7
_chemical_formula_sum   'Hf6 Fe16 Si7'
_cell_volume   380.39666677
_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  0.30234602  0.69765596  0.69765410  1.0
  Hf  Hf1  1  0.69765754  0.69765843  0.30234278  1.0
  Hf  Hf2  1  0.30235136  0.30235049  0.69764885  1.0
  Hf  Hf3  1  0.69765209  0.30234807  0.30234836  1.0
  Hf  Hf4  1  0.69764806  0.30235304  0.69764817  1.0
  Hf  Hf5  1  0.30234263  0.69765842  0.30234253  1.0
  Fe  Fe6  1  0.88499840  0.88500351  0.88500445  1.0
  Fe  Fe7  1  0.02479510  0.32506924  0.32506564  1.0
  Fe  Fe8  1  0.11499697  0.11498290  0.65503475  1.0
  Fe  Fe9  1  0.32507047  0.02478808  0.32506837  1.0
  Fe  Fe10  1  0.32507022  0.32507292  0.32506925  1.0
  Fe  Fe11  1  0.67494827  0.67494851  0.97515863  1.0
  Fe  Fe12  1  0.88499553  0.88500271  0.34499683  1.0
  Fe  Fe13  1  0.67494283  0.67494400  0.67494211  1.0
  Fe  Fe14  1  0.67494763  0.97516206  0.67494644  1.0
  Fe  Fe15  1  0.32506675  0.32506880  0.02479428  1.0
  Fe  Fe16  1  0.88499985  0.34498919  0.88500379  1.0
  Fe  Fe17  1  0.65503391  0.11497979  0.11499691  1.0
  Fe  Fe18  1  0.11499066  0.65502962  0.11499525  1.0
  Fe  Fe19  1  0.11499664  0.11497715  0.11499261  1.0
  Fe  Fe20  1  0.97515583  0.67494986  0.67494888  1.0
  Fe  Fe21  1  0.34499422  0.88500375  0.88499828  1.0
  Si  Si22  1  -0.00000013  -0.00000266  0.49999966  1.0
  Si  Si23  1  -0.00000208  0.50000769  -0.00000104  1.0
  Si  Si24  1  0.00000291  -0.00001413  0.00000867  1.0
  Si  Si25  1  0.50000315  -0.00000173  0.49999865  1.0
  Si  Si26  1  -0.00000222  0.50001028  0.49999398  1.0
  Si  Si27  1  0.50000233  -0.00000318  -0.00000030  1.0
  Si  Si28  1  0.49999507  0.50000721  -0.00000088  1.0

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