Hf6Al24Fe7Ir

高熵材料 HEA

MP-ID: mp-3295147 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Hf6Al24Fe7Ir

MP-ID

mp-3295147

Elements

Sites

Density

6.8269

g/cm³

Volume

559.84

Å³

Cell a

8.4739

Cell b

8.4739

Cell c

9.0100

α Angle

90.03

β Angle

89.97

γ Angle

120.08

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
9.82	9.0100	6.7	(0,0,0,1)
12.06	7.3417	1.6	(1,-1,0,0)
12.07	7.3325	22.8	(1,0,-1,0)
15.57	5.6931	48.9	(1,-1,0,1)
15.57	5.6899	11.1	(1,-1,0,-1)
15.58	5.6880	96.9	(1,0,-1,1)
15.58	5.6864	22.6	(1,0,-1,-1)
19.71	4.5050	17.0	(0,0,0,2)
20.97	4.2370	19.1	(2,-1,-1,0)
23.16	3.8407	2.6	(1,-1,0,2)
23.17	3.8388	3.3	(1,-1,0,-2)
23.18	3.8380	1.4	(1,0,-1,-2)
23.19	3.8349	2.6	(2,-1,-1,1)
23.20	3.8335	2.8	(2,-1,-1,-1)
23.22	3.8302	2.9	(1,1,-2,1)
26.21	3.4002	38.2	(2,-2,0,1)
26.22	3.3989	15.7	(2,-2,0,-1)
26.24	3.3962	32.7	(2,0,-2,1)
26.25	3.3955	78.0	(2,0,-2,-1)
28.95	3.0843	12.2	(1,1,-2,2)
29.75	3.0033	1.8	(0,0,0,3)
31.43	2.8465	24.7	(2,-2,0,2)
31.45	2.8450	27.5	(2,-2,0,-2)
31.46	2.8440	54.3	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.43332

eV/atom

Energy/atom

-15.84732

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-15.8473

eV/atom

Volume/atom

14.73

Å³

c/a Ratio

1.0633

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2252

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.632

Element Family

PostTransition-Noble

Solute Fraction

0.368

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9890

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2228

J/mol·K

Ω Parameter

0.4327

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.829%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1822

smaller = more stable mixing

VEC

4.237

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.433

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7134

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295147

Reference Citation

The crystal structure and related material properties of Hf6Al24Fe7Ir were obtained from the Materials Project database (MP-ID: mp-3295147, 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_Hf6Al24Fe7Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47393251
_cell_length_b   8.47393195
_cell_length_c   9.01002184
_cell_angle_alpha   90.02829849
_cell_angle_beta   89.97170118
_cell_angle_gamma   120.08303318
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Al24Fe7Ir
_chemical_formula_sum   'Hf6 Al24 Fe7 Ir1'
_cell_volume   559.83802941
_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  0.80128932  0.19871068  0.74677633  1.0
  Hf  Hf1  1  0.19871068  0.80128932  0.25322367  1.0
  Hf  Hf2  1  0.39788444  0.19801824  0.74726308  1.0
  Hf  Hf3  1  0.60211556  0.80198176  0.25273692  1.0
  Hf  Hf4  1  0.80198176  0.60211556  0.74726308  1.0
  Hf  Hf5  1  0.19801824  0.39788444  0.25273692  1.0
  Al  Al6  1  0.67102261  0.32897739  0.97855055  1.0
  Al  Al7  1  0.32897739  0.67102261  0.02144945  1.0
  Al  Al8  1  0.33320226  0.66679774  0.48148525  1.0
  Al  Al9  1  0.66679774  0.33320226  0.51851475  1.0
  Al  Al10  1  0.83902682  0.16097318  0.42181576  1.0
  Al  Al11  1  0.16097318  0.83902682  0.57818424  1.0
  Al  Al12  1  0.32160235  0.16038343  0.42255445  1.0
  Al  Al13  1  0.16035094  0.83964906  0.92291879  1.0
  Al  Al14  1  0.67839765  0.83961657  0.57744555  1.0
  Al  Al15  1  0.83964906  0.16035094  0.07708121  1.0
  Al  Al16  1  0.83961657  0.67839765  0.42255445  1.0
  Al  Al17  1  0.67932085  0.84447379  0.92354600  1.0
  Al  Al18  1  0.16038343  0.32160235  0.57744555  1.0
  Al  Al19  1  0.32067915  0.15552621  0.07645400  1.0
  Al  Al20  1  0.15552621  0.32067915  0.92354600  1.0
  Al  Al21  1  0.84447379  0.67932085  0.07645400  1.0
  Al  Al22  1  0.44112362  0.55887638  0.74400462  1.0
  Al  Al23  1  0.55887638  0.44112362  0.25599538  1.0
  Al  Al24  1  0.11280438  0.55652163  0.75072188  1.0
  Al  Al25  1  0.88719562  0.44347837  0.24927812  1.0
  Al  Al26  1  0.44347837  0.88719562  0.75072188  1.0
  Al  Al27  1  0.55652163  0.11280438  0.24927812  1.0
  Al  Al28  1  0.00011542  0.99988458  0.75068208  1.0
  Al  Al29  1  0.99988458  0.00011542  0.24931792  1.0
  Fe  Fe30  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe31  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe32  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe33  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe34  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe35  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe36  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir37  1  0.50000000  0.50000000  0.00000000  1.0

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