Dy4ErIrRu

高熵材料 HEA

MP-ID: mp-3293849 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Dy4ErIrRu

MP-ID

mp-3293849

Elements

Sites

Density

10.3344

g/cm³

Volume

356.89

Å³

Cell a

6.4026

Cell b

7.1967

Cell c

8.4340

α Angle

96.43

β Angle

112.31

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
11.42	7.7454	5.8	(0,0,1)
12.39	7.1437	1.7	(0,1,0)
14.97	5.9171	12.7	(1,0,0)
15.83	5.6000	3.2	(0,1,-1)
17.88	4.9604	3.8	(0,1,1)
19.92	4.4568	21.8	(1,1,0)
19.92	4.4568	21.8	(1,-1,-1)
22.12	4.0194	1.1	(1,0,1)
22.96	3.8727	3.4	(0,0,2)
24.37	3.6532	4.4	(1,-1,1)
24.79	3.5917	1.4	(0,1,-2)
26.45	3.3698	1.8	(1,1,1)
26.45	3.3698	1.8	(1,-1,-2)
27.87	3.2013	1.5	(2,0,-1)
28.59	3.1225	46.2	(1,-2,0)
28.76	3.1038	13.1	(0,2,1)
29.81	2.9972	12.7	(1,2,0)
30.21	2.9586	6.8	(2,0,0)
30.60	2.9214	75.2	(2,1,-1)
31.91	2.8044	48.4	(1,-2,1)
31.96	2.8000	44.0	(0,2,-2)
32.09	2.7888	100.0	(1,0,2)
32.21	2.7792	23.1	(2,-1,0)
32.21	2.7792	23.1	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.57869

eV/atom

Energy/atom

-34.81248

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.8125

eV/atom

Volume/atom

25.49

Å³

c/a Ratio

1.3173

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4410

smaller = more stable mixing

VEC

9.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293849

Reference Citation

The crystal structure and related material properties of Dy4ErIrRu were obtained from the Materials Project database (MP-ID: mp-3293849, 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_Dy4ErIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40263524
_cell_length_b   7.19665161
_cell_length_c   8.43397193
_cell_angle_alpha   96.43229066
_cell_angle_beta   112.30729595
_cell_angle_gamma   90.00000153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy4ErIrRu
_chemical_formula_sum   'Dy8 Er2 Ir2 Ru2'
_cell_volume   356.88744100
_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
  Dy  Dy0  1  0.79162883  0.58384212  0.81571454  1.0
  Dy  Dy1  1  0.97591530  0.91615788  0.18428546  1.0
  Dy  Dy2  1  0.21084119  0.41388981  0.18311243  1.0
  Dy  Dy3  1  0.02772775  0.08611019  0.81688757  1.0
  Dy  Dy4  1  0.21312241  0.68190388  0.56414783  1.0
  Dy  Dy5  1  0.64897358  0.81809612  0.43585217  1.0
  Dy  Dy6  1  0.78540774  0.31578922  0.43718629  1.0
  Dy  Dy7  1  0.34822245  0.18421078  0.56281371  1.0
  Er  Er8  1  0.42640352  0.75000000  1.00000000  1.0
  Er  Er9  1  0.57417804  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.60612651  0.92678725  0.78164024  1.0
  Ir  Ir11  1  0.82448527  0.57321275  0.21835976  1.0
  Ru  Ru12  1  0.39251830  0.07196687  0.21806920  1.0
  Ru  Ru13  1  0.17445011  0.42803313  0.78193080  1.0

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