Navigation

HEAS Data Platform · Materials Science Database

LiHo(NiIr)2

高熵材料 HEA

MP-ID: mp-3250998 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
LiHo(NiIr)2
MP-ID
mp-3250998
Elements
4
Sites
6
Density
12.3949
g/cm³
Volume
90.25
ų
Cell a
4.9053
Å
Cell b
5.0404
Å
Cell c
5.0404
Å
α Angle
61.47
°
β Angle
60.88
°
γ Angle
60.88
°
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
21.26 4.1784 14.9 (0,1,0)
21.98 4.0436 100.0 (1,1,1)
24.93 3.5713 37.0 (0,1,1)
25.07 3.5526 11.6 (1,0,1)
25.07 3.5526 11.6 (1,1,0)
34.83 2.5760 1.2 (0,1,-1)
35.65 2.5186 10.2 (1,-1,0)
35.65 2.5186 10.2 (1,1,2)
36.64 2.4527 29.1 (2,1,1)
41.57 2.1726 91.9 (1,-1,1)
41.57 2.1726 30.6 (1,1,-1)
41.80 2.1612 16.7 (0,2,1)
42.19 2.1419 60.8 (1,2,2)
42.75 2.1152 24.5 (2,0,1)
42.75 2.1152 8.2 (2,1,0)
43.31 2.0892 30.9 (0,2,0)
43.31 2.0892 30.9 (0,0,2)
44.83 2.0218 26.3 (2,2,2)
44.83 2.0218 26.3 (2,0,0)
51.16 1.7856 7.6 (0,2,2)
51.44 1.7763 7.4 (2,0,2)
51.44 1.7763 7.4 (2,2,0)
54.99 1.6698 1.4 (0,2,-1)
55.82 1.6470 7.5 (1,-2,0)
Get direct link

Energy Properties

Formation Energy/atom
-0.50414
eV/atom
Energy/atom
-27.82918
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.8292
eV/atom
Volume/atom
15.04
ų
c/a Ratio
1.0275

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0042
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
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
0.8371
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.622%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4688
smaller = more stable mixing
VEC
8.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.480
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahczek

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250998
Reference Citation

The crystal structure and related material properties of LiHo(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3250998, 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_LiHo(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90530337
_cell_length_b   5.04037411
_cell_length_c   5.04037366
_cell_angle_alpha   61.47077622
_cell_angle_beta   60.88255898
_cell_angle_gamma   60.88257386
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHo(NiIr)2
_chemical_formula_sum   'Li1 Ho1 Ni2 Ir2'
_cell_volume   90.25406275
_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
  Li  Li0  1  0.74656041  0.75343959  0.75343959  1.0
  Ho  Ho1  1  0.49675217  0.50324783  0.50324783  1.0
  Ni  Ni2  1  0.12684939  0.12254424  0.12254424  1.0
  Ni  Ni3  1  0.62806312  0.12254424  0.12254424  1.0
  Ir  Ir4  1  0.12588795  0.12317048  0.62505461  1.0
  Ir  Ir5  1  0.12588795  0.62505461  0.12317048  1.0
Get direct link