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DyHo(NiIr)2

高熵材料 HEA

MP-ID: mp-3251430 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
DyHo(NiIr)2
MP-ID
mp-3251430
Elements
4
Sites
6
Density
14.1134
g/cm³
Volume
97.57
ų
Cell a
5.1650
Å
Cell b
5.1650
Å
Cell c
5.0061
Å
α Angle
61.01
°
β Angle
61.01
°
γ Angle
62.47
°
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
20.59 4.3139 6.1 (1,0,0)
21.55 4.1244 13.6 (0,0,1)
24.47 3.6385 16.0 (1,1,0)
34.78 2.5795 20.6 (1,0,-1)
34.78 2.5795 20.6 (0,1,-1)
35.88 2.5031 29.6 (1,1,2)
40.14 2.2462 100.0 (1,-1,1)
40.84 2.2097 8.8 (2,1,0)
40.84 2.2097 8.8 (1,2,0)
41.36 2.1829 43.4 (1,1,-1)
41.72 2.1650 30.0 (1,0,2)
41.88 2.1569 29.2 (2,0,0)
43.90 2.0622 28.2 (0,0,2)
49.87 1.8287 2.4 (2,0,2)
50.14 1.8193 1.2 (2,2,0)
54.21 1.6921 1.5 (2,0,-1)
54.21 1.6921 1.5 (0,2,-1)
55.47 1.6565 1.4 (1,0,-2)
56.30 1.6340 5.9 (1,-1,2)
56.59 1.6265 1.1 (1,1,3)
60.66 1.5266 8.3 (2,-1,-1)
61.63 1.5049 6.4 (3,1,0)
61.63 1.5049 6.4 (1,3,0)
63.77 1.4594 7.2 (1,0,3)
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Energy Properties

Formation Energy/atom
-0.73246
eV/atom
Energy/atom
-32.99001
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.9900
eV/atom
Volume/atom
16.26
ų
c/a Ratio
0.9692

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 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
3.7207
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.015%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4088
smaller = more stable mixing
VEC
9.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.115
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczva

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251430
Reference Citation

The crystal structure and related material properties of DyHo(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3251430, 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_DyHo(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16497564
_cell_length_b   5.16497538
_cell_length_c   5.00610241
_cell_angle_alpha   61.01241055
_cell_angle_beta   61.01241215
_cell_angle_gamma   62.46918312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyHo(NiIr)2
_chemical_formula_sum   'Dy1 Ho1 Ni2 Ir2'
_cell_volume   97.56729201
_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  0.00291876  0.00291876  0.99708124  1.0
  Ho  Ho1  1  0.74685654  0.74685654  0.75314346  1.0
  Ni  Ni2  1  0.37517790  0.37517790  0.37470058  1.0
  Ni  Ni3  1  0.37517790  0.37517790  0.87494763  1.0
  Ir  Ir4  1  0.87484375  0.37502915  0.37506455  1.0
  Ir  Ir5  1  0.37502915  0.87484375  0.37506455  1.0
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