Hf18FeMo8S

高熵材料 HEA

MP-ID: mp-3295084 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Hf18FeMo8S

MP-ID

mp-3295084

Elements

Sites

Density

12.3605

g/cm³

Volume

546.54

Å³

Cell a

8.6232

Cell b

8.6232

Cell c

8.4870

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
20.60	4.3116	1.8	(1,1,-2,0)
20.60	4.3116	3.6	(2,-1,-1,0)
24.12	3.6895	3.5	(1,0,-1,2)
26.07	3.4178	1.1	(2,-2,0,1)
31.70	2.8226	32.6	(3,-1,-2,0)
31.93	2.8032	61.6	(2,0,-2,2)
33.46	2.6784	12.2	(3,-1,-2,1)
33.88	2.6455	53.1	(1,0,-1,3)
36.08	2.4893	35.7	(3,0,-3,0)
37.66	2.3887	36.1	(3,0,-3,1)
37.66	2.3887	72.2	(3,-3,0,1)
38.30	2.3502	100.0	(3,-1,-2,2)
38.30	2.3502	50.0	(2,-3,1,2)
39.98	2.2549	69.0	(2,0,-2,3)
41.91	2.1558	23.7	(4,-2,-2,0)
41.91	2.1558	11.9	(2,-4,2,0)
42.61	2.1218	20.5	(0,0,0,4)
45.06	2.0122	1.8	(4,-1,-3,1)
45.39	1.9981	5.7	(3,-1,-2,3)
47.29	1.9220	7.5	(4,-2,-2,2)
48.93	1.8613	2.7	(4,-1,-3,2)
49.40	1.8447	6.0	(2,0,-2,4)
53.48	1.7133	2.8	(3,2,-5,0)
53.48	1.7133	5.7	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.21580

eV/atom

Energy/atom

-37.49254

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.4925

eV/atom

Volume/atom

19.52

Å³

c/a Ratio

0.9842

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4470

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

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

0.9149

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.088%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4284

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.127

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295084

Reference Citation

The crystal structure and related material properties of Hf18FeMo8S were obtained from the Materials Project database (MP-ID: mp-3295084, 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_Hf18FeMo8S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62321520
_cell_length_b   8.62321475
_cell_length_c   8.48698424
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999416
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf18FeMo8S
_chemical_formula_sum   'Hf18 Fe1 Mo8 S1'
_cell_volume   546.54066308
_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  0.20294362  0.79705638  0.44144670  1.0
  Hf  Hf1  1  0.20294362  0.40588724  0.44144670  1.0
  Hf  Hf2  1  0.59411276  0.79705638  0.44144670  1.0
  Hf  Hf3  1  0.80335938  0.19664062  0.54979413  1.0
  Hf  Hf4  1  0.80335938  0.60671776  0.54979413  1.0
  Hf  Hf5  1  0.39328224  0.19664062  0.54979413  1.0
  Hf  Hf6  1  0.80335938  0.19664062  0.95020587  1.0
  Hf  Hf7  1  0.80335938  0.60671776  0.95020587  1.0
  Hf  Hf8  1  0.39328224  0.19664062  0.95020587  1.0
  Hf  Hf9  1  0.20294362  0.79705638  0.05855330  1.0
  Hf  Hf10  1  0.20294362  0.40588724  0.05855330  1.0
  Hf  Hf11  1  0.59411276  0.79705638  0.05855330  1.0
  Hf  Hf12  1  0.54064684  0.45935316  0.25000000  1.0
  Hf  Hf13  1  0.54064684  0.08129468  0.25000000  1.0
  Hf  Hf14  1  0.91870532  0.45935316  0.25000000  1.0
  Hf  Hf15  1  0.45501389  0.54498611  0.75000000  1.0
  Hf  Hf16  1  0.45501389  0.91002778  0.75000000  1.0
  Hf  Hf17  1  0.08997222  0.54498611  0.75000000  1.0
  Fe  Fe18  1  0.33333300  0.66666700  0.25000000  1.0
  Mo  Mo19  1  0.88842920  0.11157080  0.25000000  1.0
  Mo  Mo20  1  0.88842920  0.77685640  0.25000000  1.0
  Mo  Mo21  1  0.22314360  0.11157080  0.25000000  1.0
  Mo  Mo22  1  0.11068716  0.88931284  0.75000000  1.0
  Mo  Mo23  1  0.11068716  0.22137431  0.75000000  1.0
  Mo  Mo24  1  0.77862569  0.88931284  0.75000000  1.0
  Mo  Mo25  1  0.00000000  0.00000000  0.49796838  1.0
  Mo  Mo26  1  0.00000000  0.00000000  0.00203162  1.0
  S  S27  1  0.66666700  0.33333300  0.75000000  1.0

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