Hf18FeRe8Se

High-Entropy Materials HEA

MP-ID: mp-3296318 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Hf18FeRe8Se

MP-ID

mp-3296318

Elements

Sites

Density

14.8630

g/cm³

Volume

540.43

Å³

Cell a

8.5311

Cell b

8.5311

Cell c

8.5743

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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
11.98	7.3882	24.8	(1,0,-1,0)
31.98	2.7985	5.7	(2,0,-2,2)
31.98	2.7985	11.4	(2,-2,0,2)
32.05	2.7925	11.2	(3,-1,-2,0)
33.62	2.6656	15.5	(1,0,-1,3)
33.62	2.6656	7.8	(1,-1,0,3)
33.76	2.6552	1.9	(3,-1,-2,1)
36.48	2.4627	5.3	(3,0,-3,0)
36.48	2.4627	10.6	(3,-3,0,0)
38.02	2.3670	70.7	(3,0,-3,1)
38.47	2.3399	100.0	(3,-1,-2,2)
39.88	2.2605	47.2	(2,0,-2,3)
42.16	2.1436	17.1	(0,0,0,4)
42.32	2.1355	3.7	(3,0,-3,2)
42.38	2.1328	15.7	(4,-2,-2,0)
42.38	2.1328	7.9	(2,-4,2,0)
43.98	2.0587	2.9	(1,0,-1,4)
45.51	1.9930	2.0	(4,-1,-3,1)
45.51	1.9930	4.1	(4,-3,-1,1)
47.62	1.9095	7.0	(4,-2,-2,2)
48.81	1.8657	3.1	(3,0,-3,3)
49.14	1.8541	3.1	(2,0,-2,4)
54.97	1.6705	1.2	(1,0,-1,5)
55.15	1.6653	1.3	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-0.39184

eV/atom

Energy/atom

-45.41811

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.4181

eV/atom

Volume/atom

19.30

Å³

c/a Ratio

1.0051

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0451

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8800

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3162

J/mol·K

Ω Parameter

0.5861

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.557%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3369

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.475

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfofm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296318

Reference Citation

The crystal structure and related material properties of Hf18FeRe8Se were obtained from the Materials Project database (MP-ID: mp-3296318, 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_Hf18FeRe8Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53111839
_cell_length_b   8.53111696
_cell_length_c   8.57433842
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf18FeRe8Se
_chemical_formula_sum   'Hf18 Fe1 Re8 Se1'
_cell_volume   540.43459657
_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  0.19115579  0.80884421  0.45229394  1.0
  Hf  Hf1  1  0.19115579  0.38231258  0.45229394  1.0
  Hf  Hf2  1  0.61768742  0.80884421  0.45229394  1.0
  Hf  Hf3  1  0.79947102  0.20052898  0.55886134  1.0
  Hf  Hf4  1  0.79947102  0.59894204  0.55886134  1.0
  Hf  Hf5  1  0.40105796  0.20052898  0.55886134  1.0
  Hf  Hf6  1  0.79947102  0.20052898  0.94113866  1.0
  Hf  Hf7  1  0.79947102  0.59894204  0.94113866  1.0
  Hf  Hf8  1  0.40105796  0.20052898  0.94113866  1.0
  Hf  Hf9  1  0.19115579  0.80884421  0.04770606  1.0
  Hf  Hf10  1  0.19115579  0.38231258  0.04770606  1.0
  Hf  Hf11  1  0.61768742  0.80884421  0.04770606  1.0
  Hf  Hf12  1  0.54457574  0.45542426  0.25000000  1.0
  Hf  Hf13  1  0.54457574  0.08915048  0.25000000  1.0
  Hf  Hf14  1  0.91084952  0.45542426  0.25000000  1.0
  Hf  Hf15  1  0.45948924  0.54051076  0.75000000  1.0
  Hf  Hf16  1  0.45948924  0.91897748  0.75000000  1.0
  Hf  Hf17  1  0.08102252  0.54051076  0.75000000  1.0
  Fe  Fe18  1  0.66666700  0.33333300  0.75000000  1.0
  Re  Re19  1  0.88965079  0.11034921  0.25000000  1.0
  Re  Re20  1  0.88965079  0.77930158  0.25000000  1.0
  Re  Re21  1  0.22069842  0.11034921  0.25000000  1.0
  Re  Re22  1  0.11029678  0.88970322  0.75000000  1.0
  Re  Re23  1  0.11029678  0.22059356  0.75000000  1.0
  Re  Re24  1  0.77940644  0.88970322  0.75000000  1.0
  Re  Re25  1  0.00000000  0.00000000  0.50135463  1.0
  Re  Re26  1  0.00000000  0.00000000  0.99864537  1.0
  Se  Se27  1  0.33333300  0.66666700  0.25000000  1.0

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