Basic Information
Formula
DyIn3Cu2
MP-ID
mp-639756
Elements
3
Sites
6
Density
8.4180
g/cm³
Volume
125.07
ų
Cell a
5.8242
Å
Cell b
5.8242
Å
Cell c
4.2576
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.58 | 5.0439 | 1.5 | (1,0,-1,0) |
| 20.86 | 4.2576 | 1.2 | (0,0,0,1) |
| 27.41 | 3.2535 | 56.5 | (1,0,-1,1) |
| 30.70 | 2.9121 | 10.9 | (2,-1,-1,0) |
| 30.70 | 2.9121 | 5.4 | (1,1,-2,0) |
| 35.60 | 2.5219 | 21.5 | (2,-2,0,0) |
| 35.60 | 2.5219 | 43.1 | (2,0,-2,0) |
| 37.41 | 2.4036 | 100.0 | (2,-1,-1,1) |
| 41.62 | 2.1698 | 28.6 | (2,0,-2,1) |
| 42.46 | 2.1288 | 28.3 | (0,0,0,2) |
| 52.60 | 1.7399 | 18.8 | (3,-1,-2,1) |
| 53.31 | 1.7186 | 6.8 | (2,-1,-1,2) |
| 54.58 | 1.6813 | 1.0 | (3,-3,0,0) |
| 54.58 | 1.6813 | 2.1 | (3,0,-3,0) |
| 56.58 | 1.6267 | 33.4 | (2,0,-2,2) |
| 59.07 | 1.5638 | 25.4 | (3,0,-3,1) |
| 63.94 | 1.4560 | 16.1 | (4,-2,-2,0) |
| 63.94 | 1.4560 | 8.1 | (2,2,-4,0) |
| 68.71 | 1.3662 | 4.3 | (1,0,-1,3) |
| 70.91 | 1.3290 | 5.2 | (4,-1,-3,1) |
| 70.91 | 1.3290 | 2.6 | (3,1,-4,1) |
| 71.51 | 1.3194 | 1.8 | (3,0,-3,2) |
| 74.35 | 1.2758 | 12.6 | (2,-1,-1,3) |
| 75.38 | 1.2610 | 2.4 | (4,-4,0,0) |
Energy Properties
Formation Energy/atom
-0.16482
eV/atom
Energy/atom
-20.40001
eV/atom
Energy above Hull
0.1843
eV/atom
Uncorrected Energy
-3.5995
eV/atom
Volume/atom
20.85
ų
c/a Ratio
0.7310
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
In · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
2.9878
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.575%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2329
smaller = more stable mixing
VEC
6.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-639756
Reference Citation
The crystal structure and related material properties of DyIn3Cu2 were obtained from the Materials Project database (MP-ID: mp-639756, 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
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Raw CIF Data
# generated using pymatgen
data_DyIn3Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82415682
_cell_length_b 5.82415682
_cell_length_c 4.25759600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000933
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyIn3Cu2
_chemical_formula_sum 'Dy1 In3 Cu2'
_cell_volume 125.07230700
_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
In In1 1 0.50000000 0.00000000 0.50000000 1.0
In In2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.66666700 0.33333300 0.00000000 1.0
Cu Cu5 1 0.33333300 0.66666700 0.00000000 1.0
