La2Dy(YIr)2

高熵材料 HEA

MP-ID: mp-3295116 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

La2Dy(YIr)2

MP-ID

mp-3295116

Elements

Sites

Density

8.5311

g/cm³

Volume

390.29

Å³

Cell a

6.6508

Cell b

7.2098

Cell c

8.8431

α Angle

96.14

β Angle

112.09

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
10.87	8.1393	53.0	(0,0,1)
14.39	6.1567	24.4	(1,0,0)
19.42	4.5712	100.0	(1,1,0)
21.13	4.2044	1.8	(1,0,1)
21.84	4.0697	39.7	(0,0,2)
23.56	3.7761	40.7	(1,1,-2)
24.87	3.5808	1.3	(0,2,0)
25.51	3.4921	1.0	(1,1,1)
26.81	3.3254	2.5	(2,0,-1)
28.28	3.1558	7.0	(1,2,-1)
28.28	3.1558	7.0	(1,-2,0)
29.40	3.0383	26.7	(1,2,0)
29.62	3.0161	43.8	(2,1,-1)
30.57	2.9242	65.8	(1,0,2)
31.12	2.8740	43.0	(2,1,-2)
31.12	2.8740	43.0	(2,-1,0)
31.31	2.8567	50.1	(0,2,-2)
31.33	2.8550	26.3	(1,2,-2)
31.83	2.8110	28.0	(1,1,-3)
32.15	2.7844	28.8	(2,1,0)
32.15	2.7844	28.8	(2,-1,-2)
33.02	2.7131	17.5	(0,0,3)
34.30	2.6141	41.1	(1,1,2)
34.30	2.6141	41.1	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.69181

eV/atom

Energy/atom

-34.52285

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5229

eV/atom

Volume/atom

27.88

Å³

c/a Ratio

1.3296

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0557

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.6055

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4671

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.846

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295116

Reference Citation

The crystal structure and related material properties of La2Dy(YIr)2 were obtained from the Materials Project database (MP-ID: mp-3295116, 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_La2Dy(YIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65074578
_cell_length_b   7.20980534
_cell_length_c   8.84308371
_cell_angle_alpha   96.13524434
_cell_angle_beta   112.08874217
_cell_angle_gamma   89.99999478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Dy(YIr)2
_chemical_formula_sum   'La4 Dy2 Y4 Ir4'
_cell_volume   390.28590673
_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
  La  La0  1  0.78305553  0.08672511  0.80751652  1.0
  La  La1  1  0.97554001  0.41327489  0.19248348  1.0
  La  La2  1  0.21694447  0.91327489  0.19248348  1.0
  La  La3  1  0.02445999  0.58672511  0.80751652  1.0
  Dy  Dy4  1  0.43207412  0.25000000  1.00000000  1.0
  Dy  Dy5  1  0.56792588  0.75000000  0.00000000  1.0
  Y  Y6  1  0.20899288  0.18238103  0.56824516  1.0
  Y  Y7  1  0.64074671  0.31761897  0.43175484  1.0
  Y  Y8  1  0.79100712  0.81761897  0.43175484  1.0
  Y  Y9  1  0.35925329  0.68238103  0.56824516  1.0
  Ir  Ir10  1  0.59313511  0.42336425  0.77636939  1.0
  Ir  Ir11  1  0.81676472  0.07663575  0.22363061  1.0
  Ir  Ir12  1  0.40686489  0.57663575  0.22363061  1.0
  Ir  Ir13  1  0.18323528  0.92336425  0.77636939  1.0

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