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Nd2ZnIrRh

高熵材料 HEA

MP-ID: mp-3250755 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Nd2ZnIrRh
MP-ID
mp-3250755
Elements
4
Sites
5
Density
10.1350
g/cm³
Volume
106.34
ų
Cell a
5.6008
Å
Cell b
5.6008
Å
Cell c
5.6008
Å
α Angle
135.87
°
β Angle
116.03
°
γ Angle
80.99
°
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
18.22 4.8688 16.6 (1,0,0)
20.86 4.2593 14.0 (1,1,-1)
23.58 3.7725 19.3 (0,1,0)
25.96 3.4322 20.6 (1,-1,0)
25.96 3.4322 20.6 (0,0,1)
30.12 2.9667 1.5 (1,-1,1)
33.53 2.6725 100.0 (2,0,-1)
35.03 2.5613 38.0 (2,1,-1)
36.92 2.4344 72.4 (2,0,0)
38.24 2.3537 68.5 (1,2,-1)
38.61 2.3320 65.3 (1,-2,1)
38.61 2.3320 65.3 (1,0,1)
42.45 2.1297 23.8 (2,2,-2)
42.99 2.1038 49.7 (1,-1,-1)
47.05 1.9312 1.6 (1,-2,0)
47.05 1.9312 1.6 (0,1,1)
48.25 1.8863 3.0 (0,2,0)
49.43 1.8439 2.5 (0,3,-2)
49.43 1.8439 2.5 (2,1,0)
50.43 1.8096 1.0 (3,1,-2)
50.43 1.8096 1.0 (2,2,-1)
51.02 1.7899 5.7 (2,-2,1)
51.02 1.7899 5.7 (1,-1,2)
52.92 1.7301 2.6 (3,1,-1)
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Energy Properties

Formation Energy/atom
-0.73176
eV/atom
Energy/atom
-29.58020
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.5802
eV/atom
Volume/atom
21.27
ų
c/a Ratio
1.0000

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
Nd · 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
0.5125
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.936%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4928
smaller = more stable mixing
VEC
7.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.714
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahcyvb

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250755
Reference Citation

The crystal structure and related material properties of Nd2ZnIrRh were obtained from the Materials Project database (MP-ID: mp-3250755, 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_Nd2ZnIrRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60080772
_cell_length_b   5.60080777
_cell_length_c   5.60080700
_cell_angle_alpha   135.87384573
_cell_angle_beta   116.03026563
_cell_angle_gamma   80.98724569
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2ZnIrRh
_chemical_formula_sum   'Nd2 Zn1 Ir1 Rh1'
_cell_volume   106.33634713
_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
  Nd  Nd0  1  0.70086612  0.19858755  0.50227957  1.0
  Nd  Nd1  1  0.30369203  0.80141345  0.50227857  1.0
  Zn  Zn2  1  0.99738779  1.00000000  0.99738779  1.0
  Ir  Ir3  1  0.74059319  0.50000000  0.24059319  1.0
  Rh  Rh4  1  0.25746186  0.50000000  0.75746186  1.0
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