Dy3Ho2IrRu

高熵材料 HEA

MP-ID: mp-3295787 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Dy3Ho2IrRu

MP-ID

mp-3295787

Elements

Sites

Density

10.3385

g/cm³

Volume

356.78

Å³

Cell a

6.3942

Cell b

7.1998

Cell c

8.4379

α Angle

96.51

β Angle

112.27

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	7.7499	5.1	(0,0,1)
12.39	7.1455	1.9	(0,1,0)
14.99	5.9109	15.8	(1,0,-1)
15.81	5.6069	4.1	(0,1,-1)
17.89	4.9592	5.3	(0,1,1)
19.94	4.4535	57.6	(1,1,0)
22.12	4.0187	1.5	(1,0,-2)
22.95	3.8749	5.2	(0,0,2)
24.35	3.6547	5.8	(1,1,-2)
24.76	3.5960	1.8	(0,1,-2)
26.46	3.3682	5.2	(1,-1,-2)
27.91	3.1971	1.9	(2,0,-1)
28.58	3.1229	29.5	(1,2,-1)
28.58	3.1229	29.5	(1,-2,0)
28.77	3.1032	17.2	(0,2,1)
29.82	2.9963	16.3	(1,2,0)
30.24	2.9555	8.5	(2,0,-2)
30.64	2.9183	100.0	(2,1,-1)
31.89	2.8062	32.8	(1,2,-2)
31.89	2.8062	32.8	(1,-2,1)
31.92	2.8034	57.3	(0,2,-2)
32.09	2.7894	65.8	(1,0,-3)
32.09	2.7894	65.8	(1,0,2)
32.23	2.7773	29.4	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.57836

eV/atom

Energy/atom

-34.79150

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.7915

eV/atom

Volume/atom

25.48

Å³

c/a Ratio

1.3196

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

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

0.4409

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

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295787

Reference Citation

The crystal structure and related material properties of Dy3Ho2IrRu were obtained from the Materials Project database (MP-ID: mp-3295787, 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_Dy3Ho2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39416362
_cell_length_b   7.19977849
_cell_length_c   8.43785801
_cell_angle_alpha   96.51136914
_cell_angle_beta   112.26540424
_cell_angle_gamma   89.99999571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Ho2IrRu
_chemical_formula_sum   'Dy6 Ho4 Ir2 Ru2'
_cell_volume   356.77752034
_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  0.97755619  0.91582428  0.18575801  1.0
  Dy  Dy1  1  0.79179818  0.58417572  0.81424199  1.0
  Dy  Dy2  1  0.02579030  0.08675096  0.81490710  1.0
  Dy  Dy3  1  0.21088320  0.41324904  0.18509290  1.0
  Dy  Dy4  1  0.64811335  0.81808729  0.43597833  1.0
  Dy  Dy5  1  0.21213502  0.68191271  0.56402167  1.0
  Ho  Ho6  1  0.34996694  0.18410212  0.56310481  1.0
  Ho  Ho7  1  0.78686213  0.31589788  0.43689519  1.0
  Ho  Ho8  1  0.42496699  0.75000000  0.00000000  1.0
  Ho  Ho9  1  0.57492421  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.82512831  0.57353364  0.21956958  1.0
  Ir  Ir11  1  0.60555973  0.92646636  0.78043042  1.0
  Ru  Ru12  1  0.17305028  0.42717195  0.77978609  1.0
  Ru  Ru13  1  0.39326419  0.07282805  0.22021391  1.0

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