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DyCu2HgPt2

高熵材料 HEA

MP-ID: mp-3251146 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
DyCu2HgPt2
MP-ID
mp-3251146
Elements
4
Sites
6
Density
14.6232
g/cm³
Volume
99.97
ų
Cell a
5.0597
Å
Cell b
5.1850
Å
Cell c
5.1850
Å
α Angle
63.95
°
β Angle
60.80
°
γ Angle
60.80
°
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
20.34 4.3655 5.7 (0,1,0)
20.34 4.3655 5.7 (0,0,1)
21.47 4.1389 5.8 (1,0,0)
21.47 4.1389 5.8 (1,1,1)
24.75 3.5979 18.1 (0,1,1)
32.61 2.7457 1.9 (0,1,-1)
34.68 2.5865 44.4 (1,0,-1)
34.68 2.5865 14.8 (1,1,2)
35.48 2.5298 39.1 (2,1,1)
39.38 2.2880 100.0 (1,2,0)
39.38 2.2880 33.3 (1,0,2)
41.06 2.1981 11.8 (0,2,1)
41.06 2.1981 11.8 (0,1,2)
41.24 2.1889 32.2 (2,1,0)
41.24 2.1889 10.7 (2,1,2)
41.37 2.1827 18.0 (0,2,0)
41.37 2.1827 18.0 (0,0,2)
41.67 2.1674 26.6 (1,-1,-1)
41.67 2.1674 26.6 (1,2,2)
43.74 2.0695 17.3 (2,0,0)
43.74 2.0695 17.3 (2,2,2)
48.96 1.8605 1.1 (2,2,0)
48.96 1.8605 1.1 (2,0,2)
50.75 1.7990 1.5 (0,2,2)
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Energy Properties

Formation Energy/atom
-0.65406
eV/atom
Energy/atom
-34.99050
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.9905
eV/atom
Volume/atom
16.66
ų
c/a Ratio
1.0248

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
Cu · 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
1.2942
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.283%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3549
smaller = more stable mixing
VEC
10.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.403
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczkc

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251146
Reference Citation

The crystal structure and related material properties of DyCu2HgPt2 were obtained from the Materials Project database (MP-ID: mp-3251146, 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_DyCu2HgPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05966605
_cell_length_b   5.18499562
_cell_length_c   5.18499417
_cell_angle_alpha   63.95077579
_cell_angle_beta   60.79642110
_cell_angle_gamma   60.79642189
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyCu2HgPt2
_chemical_formula_sum   'Dy1 Cu2 Hg1 Pt2'
_cell_volume   99.96841003
_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  0.99522287  0.00477713  0.00477713  1.0
  Cu  Cu1  1  0.12881771  0.62088962  0.62088962  1.0
  Cu  Cu2  1  0.62940204  0.62088962  0.62088962  1.0
  Hg  Hg3  1  0.24055564  0.25944436  0.25944436  1.0
  Pt  Pt4  1  0.62799986  0.62231917  0.12168010  1.0
  Pt  Pt5  1  0.62799986  0.12168010  0.62231917  1.0
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