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Dy2MgNiRu

高熵材料 HEA

MP-ID: mp-3251681 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Dy2MgNiRu
MP-ID
mp-3251681
Elements
4
Sites
5
Density
8.3939
g/cm³
Volume
100.71
ų
Cell a
4.2536
Å
Cell b
5.7359
Å
Cell c
5.4577
Å
α Angle
121.70
°
β Angle
112.94
°
γ Angle
90.00
°
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
18.84 4.7105 44.5 (0,1,-1)
21.53 4.1277 7.6 (0,0,1)
23.53 3.7812 7.5 (1,0,0)
26.08 3.4166 48.8 (1,1,-1)
26.08 3.4166 48.8 (1,-1,0)
31.19 2.8679 25.5 (0,2,-1)
34.06 2.6320 100.0 (1,1,0)
34.06 2.6320 100.0 (1,1,-2)
36.21 2.4811 30.2 (0,1,-2)
38.21 2.3552 88.4 (0,2,-2)
38.98 2.3105 39.1 (1,0,1)
38.98 2.3105 39.1 (1,0,-2)
39.43 2.2850 68.6 (1,2,-1)
42.51 2.1268 58.0 (2,0,-1)
43.87 2.0639 24.0 (0,0,2)
46.87 1.9384 4.2 (2,1,-1)
46.87 1.9384 4.2 (2,1,-2)
48.13 1.8906 1.1 (2,0,0)
48.13 1.8906 1.1 (2,0,-2)
48.90 1.8627 1.3 (0,3,-2)
50.74 1.7992 2.9 (1,2,0)
50.74 1.7992 2.9 (1,2,-3)
51.75 1.7666 1.8 (1,1,1)
51.75 1.7666 1.8 (1,1,-3)
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Energy Properties

Formation Energy/atom
-0.35732
eV/atom
Energy/atom
-21.46515
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.4652
eV/atom
Volume/atom
20.14
ų
c/a Ratio
1.2831

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
Dy · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
1.7199
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.710%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4062
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.100
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahdaer

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251681
Reference Citation

The crystal structure and related material properties of Dy2MgNiRu were obtained from the Materials Project database (MP-ID: mp-3251681, 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_Dy2MgNiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25357761
_cell_length_b   5.73584782
_cell_length_c   5.45767797
_cell_angle_alpha   121.70085118
_cell_angle_beta   112.93504116
_cell_angle_gamma   89.99999672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2MgNiRu
_chemical_formula_sum   'Dy2 Mg1 Ni1 Ru1'
_cell_volume   100.70748414
_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  0.79269467  0.27968766  0.58538834  1.0
  Dy  Dy1  1  0.20730533  0.69429933  0.41461166  1.0
  Mg  Mg2  1  0.00000000  0.99698213  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.72312117  0.00000000  1.0
  Ru  Ru4  1  0.50000000  0.30591071  0.00000000  1.0
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