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DyZn2CdNi2

高熵材料 HEA

MP-ID: mp-3251000 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
DyZn2CdNi2
MP-ID
mp-3251000
Elements
4
Sites
6
Density
9.4152
g/cm³
Volume
92.26
ų
Cell a
5.1572
Å
Cell b
5.0483
Å
Cell c
5.0483
Å
α Angle
60.51
°
β Angle
59.28
°
γ Angle
59.28
°
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
21.36 4.1589 9.8 (1,1,1)
21.56 4.1220 11.7 (0,1,0)
24.58 3.6217 4.1 (1,1,0)
25.33 3.5166 2.7 (0,1,1)
34.79 2.5786 32.4 (2,1,1)
35.29 2.5436 26.0 (0,1,-1)
35.58 2.5229 83.4 (1,2,1)
35.58 2.5229 27.8 (1,0,-1)
41.30 2.1861 100.0 (2,2,1)
41.62 2.1700 28.1 (1,2,0)
41.62 2.1700 84.4 (1,1,-1)
42.35 2.1342 46.8 (1,2,2)
42.46 2.1292 26.0 (0,2,1)
42.46 2.1292 26.0 (0,1,2)
43.52 2.0795 17.9 (2,2,2)
43.52 2.0795 17.9 (2,0,0)
43.93 2.0610 13.7 (0,2,0)
43.93 2.0610 13.7 (0,0,2)
56.01 1.6418 2.2 (2,0,-1)
56.27 1.6350 1.3 (1,0,-2)
62.89 1.4778 5.2 (3,3,2)
62.89 1.4778 15.6 (3,2,3)
63.52 1.4646 10.0 (1,3,0)
63.52 1.4646 10.0 (1,1,-2)
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Energy Properties

Formation Energy/atom
-0.37326
eV/atom
Energy/atom
-16.01850
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.0185
eV/atom
Volume/atom
15.38
ų
c/a Ratio
0.9789

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
4.1664
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.778%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2305
smaller = more stable mixing
VEC
11.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.147
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczem

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251000
Reference Citation

The crystal structure and related material properties of DyZn2CdNi2 were obtained from the Materials Project database (MP-ID: mp-3251000, 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_DyZn2CdNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15721602
_cell_length_b   5.04831452
_cell_length_c   5.04831377
_cell_angle_alpha   60.51083576
_cell_angle_beta   59.28379994
_cell_angle_gamma   59.28380126
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyZn2CdNi2
_chemical_formula_sum   'Dy1 Zn2 Cd1 Ni2'
_cell_volume   92.26069909
_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  0.24272451  0.25727549  0.25727549  1.0
  Zn  Zn1  1  0.62781857  0.62286845  0.12149441  1.0
  Zn  Zn2  1  0.62781857  0.12149441  0.62286845  1.0
  Cd  Cd3  1  0.00084544  0.99915456  0.99915456  1.0
  Ni  Ni4  1  0.12381985  0.62460355  0.62460355  1.0
  Ni  Ni5  1  0.62697406  0.62460355  0.62460355  1.0
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