Y4Hf3AlIr4

高熵材料 HEA

MP-ID: mp-3293916 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y4Hf3AlIr4

MP-ID

mp-3293916

Elements

Sites

Density

10.9795

g/cm³

Volume

255.13

Å³

Cell a

4.4303

Cell b

7.0694

Cell c

8.1590

α Angle

93.23

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
10.86	8.1461	12.2	(0,0,1)
12.54	7.0582	6.8	(0,1,0)
16.15	5.4896	8.1	(0,1,-1)
17.08	5.1916	29.1	(0,1,1)
20.04	4.4303	3.7	(1,0,0)
21.82	4.0730	13.1	(0,0,2)
22.85	3.8920	39.9	(1,0,1)
23.71	3.7524	5.0	(1,1,0)
24.61	3.6171	22.2	(0,1,-2)
25.24	3.5291	23.9	(0,2,0)
25.84	3.4476	9.9	(1,1,-1)
25.86	3.4448	9.9	(0,1,2)
26.45	3.3700	12.3	(1,1,1)
26.96	3.3069	2.1	(0,2,-1)
28.12	3.1737	1.5	(0,2,1)
29.80	2.9984	3.9	(1,0,2)
31.94	2.8019	48.9	(1,1,-2)
32.43	2.7604	21.6	(1,2,0)
32.62	2.7448	18.0	(0,2,-2)
32.94	2.7195	42.7	(1,1,2)
32.99	2.7154	1.3	(0,0,3)
33.82	2.6501	39.2	(1,2,-1)
34.55	2.5958	2.5	(0,2,2)
34.72	2.5835	4.9	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.92353

eV/atom

Energy/atom

-36.99671

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.9967

eV/atom

Volume/atom

21.26

Å³

c/a Ratio

1.8416

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.4216

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.756%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4366

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.221

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293916

Reference Citation

The crystal structure and related material properties of Y4Hf3AlIr4 were obtained from the Materials Project database (MP-ID: mp-3293916, 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_Y4Hf3AlIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43031949
_cell_length_b   7.06943423
_cell_length_c   8.15901931
_cell_angle_alpha   93.22907383
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Hf3AlIr4
_chemical_formula_sum   'Y4 Hf3 Al1 Ir4'
_cell_volume   255.13356191
_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
  Y  Y0  1  0.25000000  0.98492777  0.31408521  1.0
  Y  Y1  1  0.25000000  0.46125596  0.16794003  1.0
  Y  Y2  1  0.75000000  0.03186611  0.68553226  1.0
  Y  Y3  1  0.75000000  0.50743679  0.83572746  1.0
  Hf  Hf4  1  0.25000000  0.36771727  0.57167527  1.0
  Hf  Hf5  1  0.25000000  0.86088779  0.93738678  1.0
  Hf  Hf6  1  0.75000000  0.63917951  0.42770064  1.0
  Al  Al7  1  0.75000000  0.14038800  0.06801014  1.0
  Ir  Ir8  1  0.25000000  0.22378020  0.88149203  1.0
  Ir  Ir9  1  0.25000000  0.73787987  0.60180684  1.0
  Ir  Ir10  1  0.75000000  0.77427658  0.11264067  1.0
  Ir  Ir11  1  0.75000000  0.27040415  0.39600268  1.0

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