Dy3Ho(Zn4Ru)2

高熵材料 HEA

MP-ID: mp-3295377 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

Dy3Ho(Zn4Ru)2

MP-ID

mp-3295377

Elements

Sites

Density

9.1734

g/cm³

Volume

249.41

Å³

Cell a

6.9075

Cell b

6.9075

Cell c

5.2273

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

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
18.16	4.8843	6.7	(1,1,0)
21.32	4.1683	6.0	(1,0,1)
24.95	3.5688	4.3	(1,1,1)
25.80	3.4538	35.2	(2,0,0)
31.04	2.8816	13.2	(2,0,1)
33.70	2.6595	78.3	(2,1,1)
34.31	2.6137	3.5	(0,0,2)
36.77	2.4445	3.8	(1,0,2)
36.80	2.4422	89.8	(2,2,0)
39.09	2.3045	100.0	(1,1,2)
41.33	2.1843	17.2	(3,1,0)
42.92	2.1071	62.9	(3,0,1)
43.42	2.0841	28.0	(2,0,2)
52.52	1.7424	2.2	(0,0,3)
53.00	1.7277	1.9	(3,0,2)
53.03	1.7269	17.4	(4,0,0)
54.30	1.6895	1.1	(1,0,3)
54.77	1.6761	39.9	(3,1,2)
56.52	1.6281	1.5	(3,3,0)
57.79	1.5954	7.9	(4,1,1)
59.41	1.5557	1.9	(2,0,3)
59.46	1.5545	1.6	(3,3,1)
59.86	1.5452	3.7	(3,2,2)
59.88	1.5446	24.7	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.43951

eV/atom

Energy/atom

-18.36528

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3653

eV/atom

Volume/atom

17.82

Å³

c/a Ratio

0.7568

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

10.0987

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3058

smaller = more stable mixing

VEC

10.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.151

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295377

Reference Citation

The crystal structure and related material properties of Dy3Ho(Zn4Ru)2 were obtained from the Materials Project database (MP-ID: mp-3295377, 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_Dy3Ho(Zn4Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90750325
_cell_length_b   6.90750325
_cell_length_c   5.22731055
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Ho(Zn4Ru)2
_chemical_formula_sum   'Dy3 Ho1 Zn8 Ru2'
_cell_volume   249.41381064
_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  0.00000000  0.50000000  0.76415699  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy2  1  0.50000000  0.00000000  0.23584301  1.0
  Ho  Ho3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.18732994  0.68677204  0.29019881  1.0
  Zn  Zn5  1  0.81267006  0.68677204  0.29019881  1.0
  Zn  Zn6  1  0.81267006  0.31322796  0.29019881  1.0
  Zn  Zn7  1  0.31322796  0.18732994  0.70980119  1.0
  Zn  Zn8  1  0.18732994  0.31322796  0.29019881  1.0
  Zn  Zn9  1  0.68677204  0.18732994  0.70980119  1.0
  Zn  Zn10  1  0.68677204  0.81267006  0.70980119  1.0
  Zn  Zn11  1  0.31322796  0.81267006  0.70980119  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.50000000  1.0

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