Dy(ZnAu)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3251709 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Dy(ZnAu)6

MP-ID

mp-3251709

Elements

Sites

Density

13.3130

g/cm³

Volume

216.63

Å³

Cell a

6.9647

Cell b

6.9647

Cell c

6.9647

α Angle

96.28

β Angle

99.67

γ Angle

136.26

Space Group

Immm

Point Group

mmm

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
13.71	6.4598	1.7	(0,0,1)
13.71	6.4598	1.7	(1,-1,0)
19.76	4.4920	23.8	(1,-1,1)
27.62	3.2299	9.2	(0,0,2)
27.62	3.2299	9.2	(2,-2,0)
27.97	3.1898	24.3	(2,-1,0)
27.97	3.1898	8.1	(1,-2,1)
31.38	2.8504	38.8	(1,-1,2)
33.69	2.6601	91.5	(2,-1,-2)
33.69	2.6601	91.5	(1,-2,-1)
34.58	2.5942	86.5	(1,1,-1)
34.58	2.5936	20.0	(2,-1,1)
34.58	2.5936	20.0	(1,-2,2)
38.75	2.3237	16.7	(2,-2,-2)
39.37	2.2889	100.0	(3,-2,-1)
39.37	2.2889	33.3	(2,-3,0)
39.79	2.2652	13.5	(2,0,-2)
39.80	2.2652	13.5	(0,2,0)
39.80	2.2648	33.2	(3,-2,0)
39.80	2.2648	33.2	(1,0,2)
40.14	2.2465	64.4	(2,0,0)
40.15	2.2460	54.7	(2,-2,2)
41.96	2.1533	10.1	(0,0,3)
41.96	2.1533	10.1	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.40317

eV/atom

Energy/atom

-30.32280

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.3228

eV/atom

Volume/atom

16.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

0.4218

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4870

smaller = more stable mixing

VEC

11.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaft

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251709

Reference Citation

The crystal structure and related material properties of Dy(ZnAu)6 were obtained from the Materials Project database (MP-ID: mp-3251709, 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_Dy(ZnAu)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96466074
_cell_length_b   6.96465899
_cell_length_c   6.96466077
_cell_angle_alpha   96.28380690
_cell_angle_beta   99.67271459
_cell_angle_gamma   136.26348902
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy(ZnAu)6
_chemical_formula_sum   'Dy1 Zn6 Au6'
_cell_volume   216.62577940
_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  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn3  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn4  1  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn5  1  0.74137137  0.50000000  0.24137137  1.0
  Zn  Zn6  1  0.25862863  0.50000000  0.75862863  1.0
  Au  Au7  1  0.00000100  0.33886891  0.33886791  1.0
  Au  Au8  1  0.99999900  0.66113109  0.66113209  1.0
  Au  Au9  1  0.66615571  1.00000000  0.66615571  1.0
  Au  Au10  1  0.33384429  0.00000000  0.33384429  1.0
  Au  Au11  1  0.50000000  0.32504981  0.82504981  1.0
  Au  Au12  1  0.50000000  0.67495019  0.17495019  1.0

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