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DyZn2Pt2Au

高熵材料 HEA

MP-ID: mp-3251781 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
DyZn2Pt2Au
MP-ID
mp-3251781
Elements
4
Sites
6
Density
14.4221
g/cm³
Volume
101.37
ų
Cell a
5.1923
Å
Cell b
5.1848
Å
Cell c
5.1848
Å
α Angle
64.22
°
β Angle
59.95
°
γ Angle
59.95
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.42 4.3502 7.9 (0,1,0)
21.22 4.1880 4.4 (1,1,1)
21.22 4.1880 4.4 (1,0,0)
25.14 3.5423 12.8 (0,1,1)
32.49 2.7559 1.4 (0,1,-1)
34.55 2.5962 30.3 (2,1,1)
34.71 2.5845 32.3 (1,2,1)
34.71 2.5845 10.8 (1,-1,0)
39.13 2.3021 100.0 (1,1,-1)
40.46 2.2293 8.4 (2,2,1)
40.46 2.2293 25.2 (2,1,0)
41.52 2.1751 13.1 (0,0,2)
41.52 2.1751 13.1 (0,2,0)
41.61 2.1707 8.4 (0,1,2)
41.61 2.1707 8.4 (0,2,1)
42.03 2.1496 18.6 (1,2,2)
42.03 2.1496 18.6 (1,-1,-1)
43.20 2.0940 27.5 (2,2,2)
48.15 1.8897 1.8 (2,2,0)
51.61 1.7711 1.7 (0,2,2)
54.11 1.6950 1.7 (1,1,3)
55.08 1.6673 3.6 (2,1,-1)
55.08 1.6673 1.2 (2,-1,1)
59.40 1.5560 2.3 (1,1,-2)
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Energy Properties

Formation Energy/atom
-0.82772
eV/atom
Energy/atom
-34.72162
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.7216
eV/atom
Volume/atom
16.90
ų
c/a Ratio
0.9986

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.7525
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.854%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4615
smaller = more stable mixing
VEC
10.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.774
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahdain

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251781
Reference Citation

The crystal structure and related material properties of DyZn2Pt2Au were obtained from the Materials Project database (MP-ID: mp-3251781, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_DyZn2Pt2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19230599
_cell_length_b   5.18481690
_cell_length_c   5.18481715
_cell_angle_alpha   64.21704136
_cell_angle_beta   59.95220660
_cell_angle_gamma   59.95219560
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyZn2Pt2Au
_chemical_formula_sum   'Dy1 Zn2 Pt2 Au1'
_cell_volume   101.37403683
_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  0.99078808  0.00921192  0.00921192  1.0
  Zn  Zn1  1  0.13205661  0.61621416  0.61621416  1.0
  Zn  Zn2  1  0.63551507  0.61621416  0.61621416  1.0
  Pt  Pt3  1  0.62825242  0.62301214  0.12048303  1.0
  Pt  Pt4  1  0.62825242  0.12048303  0.62301214  1.0
  Au  Au5  1  0.23513441  0.26486559  0.26486559  1.0
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