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HoEr(NiIr)2

高熵材料 HEA

MP-ID: mp-3250912 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
HoEr(NiIr)2
MP-ID
mp-3250912
Elements
4
Sites
6
Density
14.3025
g/cm³
Volume
96.83
ų
Cell a
5.1517
Å
Cell b
5.1517
Å
Cell c
4.9863
Å
α Angle
61.06
°
β Angle
61.06
°
γ Angle
62.60
°
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
20.62 4.3075 6.4 (1,0,0)
21.63 4.1094 12.6 (1,1,1)
24.54 3.6278 16.0 (1,1,0)
34.88 2.5726 41.8 (2,1,1)
36.02 2.4931 29.5 (1,1,2)
40.21 2.2427 100.0 (2,0,1)
40.95 2.2040 17.8 (2,1,0)
41.50 2.1761 42.7 (2,2,1)
41.87 2.1578 29.9 (2,1,2)
41.95 2.1538 28.5 (2,0,0)
44.07 2.0547 13.9 (2,2,2)
44.07 2.0547 13.9 (0,0,2)
50.00 1.8243 2.3 (2,0,2)
50.30 1.8139 1.1 (2,2,0)
54.33 1.6884 3.0 (3,1,1)
56.46 1.6298 5.7 (3,1,2)
60.76 1.5245 2.1 (3,0,1)
60.76 1.5245 6.4 (0,3,1)
61.78 1.5015 12.8 (3,1,0)
64.03 1.4542 3.6 (3,2,3)
64.03 1.4542 3.6 (1,0,3)
64.95 1.4358 2.2 (3,0,0)
64.95 1.4358 2.2 (0,3,0)
65.62 1.4228 3.8 (3,0,2)
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Energy Properties

Formation Energy/atom
-0.74445
eV/atom
Energy/atom
-33.32594
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.3259
eV/atom
Volume/atom
16.14
ų
c/a Ratio
0.9679

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
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
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
3.7575
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.015%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4043
smaller = more stable mixing
VEC
10.167
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)
aaahczbc

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250912
Reference Citation

The crystal structure and related material properties of HoEr(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3250912, 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_HoEr(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15169641
_cell_length_b   5.15169632
_cell_length_c   4.98628612
_cell_angle_alpha   61.05655063
_cell_angle_beta   61.05655121
_cell_angle_gamma   62.60181240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoEr(NiIr)2
_chemical_formula_sum   'Ho1 Er1 Ni2 Ir2'
_cell_volume   96.82994841
_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  0.00355827  0.00355827  0.99644173  1.0
  Er  Er1  1  0.74636171  0.74636171  0.75364029  1.0
  Ni  Ni2  1  0.37511489  0.37511489  0.37497058  1.0
  Ni  Ni3  1  0.37511489  0.37511489  0.87480264  1.0
  Ir  Ir4  1  0.87469918  0.37515506  0.37507338  1.0
  Ir  Ir5  1  0.37515506  0.87469918  0.37507338  1.0
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