Hf9MnRe3W

高熵材料 HEA

MP-ID: mp-3295517 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hf9MnRe3W

MP-ID

mp-3295517

Elements

Sites

Density

14.7828

g/cm³

Volume

540.04

Å³

Cell a

8.5845

Cell b

8.5845

Cell c

8.4619

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
11.90	7.4344	6.6	(1,-1,0,0)
11.90	7.4344	13.1	(1,0,-1,0)
31.85	2.8099	12.7	(3,-1,-2,0)
32.05	2.7925	16.3	(2,0,-2,2)
33.99	2.6372	24.5	(1,0,-1,3)
36.25	2.4781	5.6	(3,-3,0,0)
36.25	2.4781	11.3	(3,0,-3,0)
37.83	2.3782	24.1	(3,-3,0,1)
37.83	2.3782	48.3	(3,0,-3,1)
38.46	2.3407	100.0	(3,-1,-2,2)
40.13	2.2470	30.4	(2,0,-2,3)
40.13	2.2470	15.2	(0,2,-2,3)
42.10	2.1461	14.5	(4,-2,-2,0)
42.10	2.1461	7.2	(2,2,-4,0)
42.26	2.1383	3.6	(3,0,-3,2)
42.74	2.1155	14.3	(0,0,0,4)
44.53	2.0347	2.6	(1,0,-1,4)
45.27	2.0033	3.7	(4,-1,-3,1)
47.51	1.9140	3.7	(4,-2,-2,2)
48.93	1.8617	1.6	(3,0,-3,3)
49.58	1.8386	1.2	(2,-2,0,4)
49.58	1.8386	2.5	(2,0,-2,4)
53.88	1.7016	1.0	(4,0,-4,2)
55.18	1.6646	2.2	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-0.22960

eV/atom

Energy/atom

-45.20429

eV/atom

Energy above Hull

0.0012

eV/atom

Uncorrected Energy

-45.2043

eV/atom

Volume/atom

19.29

Å³

c/a Ratio

0.9857

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1159

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000210

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

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.8431

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3354

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.631

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295517

Reference Citation

The crystal structure and related material properties of Hf9MnRe3W were obtained from the Materials Project database (MP-ID: mp-3295517, 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_Hf9MnRe3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58444764
_cell_length_b   8.58444721
_cell_length_c   8.46188684
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000547
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf9MnRe3W
_chemical_formula_sum   'Hf18 Mn2 Re6 W2'
_cell_volume   540.03575052
_cell_formula_units_Z   2
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  0.19944839  0.80055161  0.44359870  1.0
  Hf  Hf1  1  0.19944839  0.39889578  0.44359870  1.0
  Hf  Hf2  1  0.60110422  0.80055161  0.44359870  1.0
  Hf  Hf3  1  0.80055161  0.19944839  0.55640130  1.0
  Hf  Hf4  1  0.80055161  0.60110422  0.55640130  1.0
  Hf  Hf5  1  0.39889578  0.19944839  0.55640130  1.0
  Hf  Hf6  1  0.80055161  0.19944839  0.94359870  1.0
  Hf  Hf7  1  0.80055161  0.60110422  0.94359870  1.0
  Hf  Hf8  1  0.39889578  0.19944839  0.94359870  1.0
  Hf  Hf9  1  0.19944839  0.80055161  0.05640130  1.0
  Hf  Hf10  1  0.19944839  0.39889578  0.05640130  1.0
  Hf  Hf11  1  0.60110422  0.80055161  0.05640130  1.0
  Hf  Hf12  1  0.53934557  0.46065443  0.25000000  1.0
  Hf  Hf13  1  0.53934557  0.07869113  0.25000000  1.0
  Hf  Hf14  1  0.92130887  0.46065443  0.25000000  1.0
  Hf  Hf15  1  0.46065443  0.53934557  0.75000000  1.0
  Hf  Hf16  1  0.46065443  0.92130887  0.75000000  1.0
  Hf  Hf17  1  0.07869113  0.53934557  0.75000000  1.0
  Mn  Mn18  1  0.33333300  0.66666700  0.25000000  1.0
  Mn  Mn19  1  0.66666700  0.33333300  0.75000000  1.0
  Re  Re20  1  0.88850654  0.11149346  0.25000000  1.0
  Re  Re21  1  0.88850654  0.77701108  0.25000000  1.0
  Re  Re22  1  0.22298892  0.11149346  0.25000000  1.0
  Re  Re23  1  0.11149346  0.88850654  0.75000000  1.0
  Re  Re24  1  0.11149346  0.22298892  0.75000000  1.0
  Re  Re25  1  0.77701108  0.88850654  0.75000000  1.0
  W  W26  1  0.00000000  0.00000000  0.50000000  1.0
  W  W27  1  0.00000000  0.00000000  0.00000000  1.0

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