La4DyY5Ir4

高熵材料 HEA

MP-ID: mp-3293811 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

La4DyY5Ir4

MP-ID

mp-3293811

Elements

Sites

Density

8.1858

g/cm³

Volume

391.82

Å³

Cell a

6.6588

Cell b

7.2142

Cell c

8.8576

α Angle

96.05

β Angle

112.05

γ Angle

90.03

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
10.85	8.1565	53.2	(0,0,1)
12.35	7.1672	3.8	(0,1,0)
14.36	6.1661	9.5	(1,0,0)
14.37	6.1640	9.4	(1,0,-1)
15.50	5.7165	2.3	(0,1,-1)
17.38	5.1034	1.6	(0,1,1)
18.57	4.7782	1.4	(1,-1,0)
18.58	4.7750	1.4	(1,1,-1)
19.39	4.5780	100.0	(1,-1,-1)
19.39	4.5769	99.7	(1,1,0)
21.79	4.0782	89.2	(0,0,2)
23.53	3.7811	33.4	(1,-1,1)
23.55	3.7785	32.6	(1,1,-2)
24.85	3.5836	5.4	(0,2,0)
25.46	3.4990	1.0	(1,1,1)
25.99	3.4279	3.5	(0,2,-1)
26.78	3.3294	7.0	(2,0,-1)
28.25	3.1586	8.1	(1,-2,0)
28.27	3.1570	8.3	(1,2,-1)
28.96	3.0830	1.9	(2,0,0)
28.97	3.0820	1.9	(2,0,-2)
29.36	3.0423	17.5	(1,-2,-1)
29.37	3.0414	17.4	(1,2,0)
29.58	3.0201	33.6	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.68554

eV/atom

Energy/atom

-33.68314

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.6831

eV/atom

Volume/atom

27.99

Å³

c/a Ratio

1.3302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0612

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.357

Element Family

4d-TM

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2721

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5762

J/mol·K

Ω Parameter

0.4952

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.618%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4671

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.281

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9176

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293811

Reference Citation

The crystal structure and related material properties of La4DyY5Ir4 were obtained from the Materials Project database (MP-ID: mp-3293811, 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_La4DyY5Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65884158
_cell_length_b   7.21417273
_cell_length_c   8.85762212
_cell_angle_alpha   96.04852742
_cell_angle_beta   112.04722682
_cell_angle_gamma   90.03220902
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4DyY5Ir4
_chemical_formula_sum   'La4 Dy1 Y5 Ir4'
_cell_volume   391.82058294
_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
  La  La0  1  0.78370676  0.08761596  0.80742485  1.0
  La  La1  1  0.97715755  0.41177150  0.19288038  1.0
  La  La2  1  0.21676623  0.91238872  0.19294693  1.0
  La  La3  1  0.02293762  0.58823562  0.80677998  1.0
  Dy  Dy4  1  0.56754557  0.74969543  0.00013409  1.0
  Y  Y5  1  0.20952767  0.18193755  0.56839548  1.0
  Y  Y6  1  0.64121069  0.31808144  0.43176751  1.0
  Y  Y7  1  0.79019650  0.81804671  0.43133926  1.0
  Y  Y8  1  0.35875426  0.68197055  0.56850569  1.0
  Y  Y9  1  0.43139007  0.25022840  0.99984400  1.0
  Ir  Ir10  1  0.59434837  0.42406762  0.77548375  1.0
  Ir  Ir11  1  0.81914433  0.07599246  0.22464872  1.0
  Ir  Ir12  1  0.40618939  0.57723297  0.22481458  1.0
  Ir  Ir13  1  0.18112499  0.92273509  0.77503477  1.0

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