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HoErCuNi2

High-Entropy Materials HEA

MP-ID: mp-3247862 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
HoErCuNi2
MP-ID
mp-3247862
Elements
4
Sites
5
Density
9.9232
g/cm³
Volume
85.87
ų
Cell a
4.0971
Å
Cell b
5.1851
Å
Cell c
5.1851
Å
α Angle
61.11
°
β Angle
66.91
°
γ Angle
66.91
°
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
20.21 4.3939 5.1 (0,1,0)
22.37 3.9752 6.5 (0,1,1)
27.57 3.2351 87.8 (1,1,0)
34.01 2.6361 32.0 (0,1,-1)
35.73 2.5129 100.0 (1,0,-1)
35.84 2.5055 99.0 (1,2,1)
38.00 2.3678 59.1 (0,2,1)
40.47 2.2290 26.1 (1,-1,-1)
40.61 2.2213 25.9 (1,2,2)
41.09 2.1969 57.4 (0,2,0)
42.30 2.1365 19.8 (1,-1,1)
42.30 2.1365 19.8 (1,1,-1)
42.35 2.1343 19.8 (1,0,2)
42.35 2.1343 19.8 (1,2,0)
44.21 2.0485 58.5 (2,1,1)
45.64 1.9876 21.1 (0,2,2)
56.93 1.6175 7.5 (2,0,2)
56.93 1.6175 7.5 (2,2,0)
57.02 1.6151 9.5 (1,-1,2)
57.02 1.6151 9.5 (1,2,-1)
59.58 1.5518 15.7 (2,0,-1)
59.80 1.5466 15.7 (2,3,2)
60.85 1.5223 12.5 (0,3,2)
61.86 1.4998 8.5 (2,-1,1)
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Energy Properties

Formation Energy/atom
-0.40475
eV/atom
Energy/atom
-20.72815
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.7282
eV/atom
Volume/atom
17.17
ų
c/a Ratio
1.2656

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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

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
14.4504
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.787%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3291
smaller = more stable mixing
VEC
10.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.280
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcunu

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3247862
Reference Citation

The crystal structure and related material properties of HoErCuNi2 were obtained from the Materials Project database (MP-ID: mp-3247862, 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_HoErCuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09705022
_cell_length_b   5.18514318
_cell_length_c   5.18514382
_cell_angle_alpha   61.11410139
_cell_angle_beta   66.91088634
_cell_angle_gamma   66.91089592
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoErCuNi2
_chemical_formula_sum   'Ho1 Er1 Cu1 Ni2'
_cell_volume   85.86545101
_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
  Ho  Ho0  1  0.79564231  0.70419886  0.70419886  1.0
  Er  Er1  1  0.20436897  0.29583376  0.29583376  1.0
  Cu  Cu2  1  0.99985421  0.00010974  0.00010974  1.0
  Ni  Ni3  1  0.50006776  0.27003952  0.72981812  1.0
  Ni  Ni4  1  0.50006776  0.72981812  0.27003952  1.0
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