DyScZn4Ru

高熵材料 HEA

MP-ID: mp-3295119 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

DyScZn4Ru

MP-ID

mp-3295119

Elements

Sites

Density

8.0945

g/cm³

Volume

233.93

Å³

Cell a

6.8424

Cell b

6.8424

Cell c

4.9966

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

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
17.75	4.9966	9.6	(0,0,1)
18.34	4.8383	4.4	(1,1,0)
22.03	4.0352	8.6	(1,0,1)
25.63	3.4758	7.0	(1,1,1)
26.05	3.4212	8.9	(2,0,0)
34.37	2.6095	100.0	(2,1,1)
35.95	2.4983	16.4	(0,0,2)
37.17	2.4192	77.7	(2,2,0)
38.36	2.3468	1.3	(1,0,2)
40.64	2.2198	66.5	(1,1,2)
41.47	2.1774	2.9	(2,2,1)
41.74	2.1638	3.3	(3,1,0)
43.62	2.0749	79.2	(3,0,1)
44.93	2.0176	14.8	(2,0,2)
45.69	1.9856	5.1	(3,1,1)
52.67	1.7379	6.9	(2,2,2)
53.57	1.7106	13.6	(4,0,0)
56.24	1.6356	20.4	(3,1,2)
57.11	1.6128	6.1	(3,3,0)
58.61	1.5749	9.0	(4,1,1)
60.51	1.5300	14.5	(4,2,0)
61.35	1.5112	1.4	(3,2,2)
61.97	1.4975	4.5	(2,0,3)
63.60	1.4629	15.5	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.49741

eV/atom

Energy/atom

-15.41844

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.4184

eV/atom

Volume/atom

16.71

Å³

c/a Ratio

0.7302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.9342

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.100%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2847

smaller = more stable mixing

VEC

9.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.013

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295119

Reference Citation

The crystal structure and related material properties of DyScZn4Ru were obtained from the Materials Project database (MP-ID: mp-3295119, 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_DyScZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84239116
_cell_length_b   6.84239116
_cell_length_c   4.99655392
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyScZn4Ru
_chemical_formula_sum   'Dy2 Sc2 Zn8 Ru2'
_cell_volume   233.93024426
_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  0.00000000  0.50000000  0.75729826  1.0
  Dy  Dy1  1  0.50000000  0.00000000  0.24270174  1.0
  Sc  Sc2  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.19070264  0.69070264  0.27242740  1.0
  Zn  Zn5  1  0.80929736  0.69070264  0.27242740  1.0
  Zn  Zn6  1  0.80929736  0.30929736  0.27242740  1.0
  Zn  Zn7  1  0.30929736  0.19070264  0.72757260  1.0
  Zn  Zn8  1  0.19070264  0.30929736  0.27242740  1.0
  Zn  Zn9  1  0.69070264  0.19070264  0.72757260  1.0
  Zn  Zn10  1  0.69070264  0.80929736  0.72757260  1.0
  Zn  Zn11  1  0.30929736  0.80929736  0.72757260  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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