Dy5Ho(SiIr)4

高熵材料 HEA

MP-ID: mp-3295734 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Dy5Ho(SiIr)4

MP-ID

mp-3295734

Elements

Sites

Density

11.1461

g/cm³

Volume

276.90

Å³

Cell a

5.5595

Cell b

5.5595

Cell c

13.1858

α Angle

90.00

β Angle

90.00

γ Angle

137.20

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.43	6.5929	2.4	(0,0,2)
17.13	5.1763	1.3	(1,-1,0)
18.41	4.8183	3.1	(1,-1,1)
21.83	4.0714	6.8	(1,-1,2)
23.55	3.7773	14.3	(1,0,0)
26.61	3.3504	8.1	(1,-1,3)
27.05	3.2964	8.4	(0,0,4)
27.21	3.2775	2.4	(1,0,2)
31.22	2.8647	100.0	(1,0,3)
32.19	2.7805	44.1	(1,-1,4)
34.11	2.6286	77.5	(2,-1,0)
34.66	2.5881	33.1	(2,-2,0)
34.80	2.5778	9.7	(2,-1,1)
35.34	2.5397	1.7	(2,-2,1)
36.17	2.4837	41.2	(1,0,4)
36.81	2.4417	3.6	(2,-1,2)
37.33	2.4092	1.2	(2,-2,2)
38.30	2.3498	2.2	(1,-1,5)
39.97	2.2559	29.8	(2,-1,3)
40.45	2.2302	27.3	(2,-2,3)
41.07	2.1976	10.9	(0,0,6)
41.77	2.1623	12.8	(1,0,5)
44.06	2.0552	29.5	(2,-1,4)
44.51	2.0357	1.5	(2,-2,4)

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Energy Properties

Formation Energy/atom

-1.10661

eV/atom

Energy/atom

-32.34396

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3440

eV/atom

Volume/atom

19.78

Å³

c/a Ratio

2.3717

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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

Dy · 0.357

Element Family

Lanthanide

Solute Fraction

0.643

Interstitial Fraction

0.286

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

7.1192

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4253

smaller = more stable mixing

VEC

8.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.954

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9176

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295734

Reference Citation

The crystal structure and related material properties of Dy5Ho(SiIr)4 were obtained from the Materials Project database (MP-ID: mp-3295734, 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_Dy5Ho(SiIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55953895
_cell_length_b   5.55953909
_cell_length_c   13.18575652
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   137.20150694
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5Ho(SiIr)4
_chemical_formula_sum   'Dy5 Ho1 Si4 Ir4'
_cell_volume   276.89953508
_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
  Dy  Dy0  1  0.77572449  0.22427551  0.60480099  1.0
  Dy  Dy1  1  0.51496233  0.48503767  0.25000000  1.0
  Dy  Dy2  1  0.22434548  0.77565452  0.39558606  1.0
  Dy  Dy3  1  0.77572449  0.22427551  0.89519901  1.0
  Dy  Dy4  1  0.22434548  0.77565452  0.10441394  1.0
  Ho  Ho5  1  0.48535659  0.51464341  0.75000000  1.0
  Si  Si6  1  0.06314929  0.93685071  0.58976674  1.0
  Si  Si7  1  0.06314929  0.93685071  0.91023326  1.0
  Si  Si8  1  0.93681784  0.06318216  0.41066968  1.0
  Si  Si9  1  0.93681784  0.06318216  0.08933032  1.0
  Ir  Ir10  1  0.80983539  0.19016461  0.25000000  1.0
  Ir  Ir11  1  0.19004137  0.80995863  0.75000000  1.0
  Ir  Ir12  1  0.49986506  0.50013494  0.99970097  1.0
  Ir  Ir13  1  0.49986506  0.50013494  0.50029903  1.0

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