Nd4ErIr2Ru
High-Entropy Materials HEAMP-ID: mp-3295160 · Space group: P4/ncc (#130)
Basic Information
Formula
Nd4ErIr2Ru
MP-ID
mp-3295160
Elements
4
Sites
32
Density
10.2051
g/cm³
Volume
800.39
ų
Cell a
11.0489
Å
Cell b
11.0489
Å
Cell c
6.5563
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.33 | 7.8128 | 10.7 | (1,1,0) |
| 16.04 | 5.5245 | 2.9 | (2,0,0) |
| 22.53 | 3.9460 | 56.4 | (2,1,1) |
| 22.76 | 3.9064 | 1.9 | (2,2,0) |
| 27.20 | 3.2782 | 4.1 | (0,0,2) |
| 28.40 | 3.1428 | 26.1 | (1,0,2) |
| 28.96 | 3.0835 | 84.0 | (3,1,1) |
| 31.74 | 2.8192 | 29.8 | (2,0,2) |
| 32.25 | 2.7762 | 100.0 | (3,2,1) |
| 32.79 | 2.7317 | 61.3 | (2,1,2) |
| 34.44 | 2.6043 | 22.3 | (3,3,0) |
| 35.76 | 2.5111 | 5.1 | (2,2,2) |
| 36.21 | 2.4806 | 94.1 | (4,1,1) |
| 36.36 | 2.4706 | 92.8 | (4,2,0) |
| 36.70 | 2.4487 | 29.0 | (3,0,2) |
| 37.62 | 2.3907 | 76.5 | (3,1,2) |
| 38.96 | 2.3119 | 29.0 | (4,2,1) |
| 40.29 | 2.2386 | 14.3 | (3,2,2) |
| 41.68 | 2.1669 | 3.3 | (5,1,0) |
| 42.81 | 2.1123 | 45.1 | (4,0,2) |
| 43.20 | 2.0940 | 5.6 | (4,3,1) |
| 44.43 | 2.0391 | 5.0 | (3,3,2) |
| 45.38 | 1.9987 | 56.2 | (2,1,3) |
| 46.00 | 1.9730 | 3.0 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.63656
eV/atom
Energy/atom
-35.85415
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.8542
eV/atom
Volume/atom
25.01
ų
c/a Ratio
0.5934
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0632
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.6643
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.110%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5045
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.608
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295160
Reference Citation
The crystal structure and related material properties of Nd4ErIr2Ru were obtained from the Materials Project database (MP-ID: mp-3295160, 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
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Raw CIF Data
# generated using pymatgen
data_Nd4ErIr2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04892416
_cell_length_b 11.04892416
_cell_length_c 6.55632898
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4ErIr2Ru
_chemical_formula_sum 'Nd16 Er4 Ir8 Ru4'
_cell_volume 800.38828343
_cell_formula_units_Z 4
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 0.29108198 0.08645984 0.38053372 1.0
Nd Nd1 1 0.29108198 0.91354016 0.88053372 1.0
Nd Nd2 1 0.70891802 0.08645984 0.88053372 1.0
Nd Nd3 1 0.70891802 0.91354016 0.38053372 1.0
Nd Nd4 1 0.58645984 0.79108198 0.88053372 1.0
Nd Nd5 1 0.58645984 0.20891802 0.38053372 1.0
Nd Nd6 1 0.41354016 0.79108198 0.38053372 1.0
Nd Nd7 1 0.41354016 0.20891802 0.88053372 1.0
Nd Nd8 1 0.20891802 0.41354016 0.61946628 1.0
Nd Nd9 1 0.20891802 0.58645984 0.11946628 1.0
Nd Nd10 1 0.79108198 0.41354016 0.11946628 1.0
Nd Nd11 1 0.79108198 0.58645984 0.61946628 1.0
Nd Nd12 1 0.91354016 0.70891802 0.11946628 1.0
Nd Nd13 1 0.91354016 0.29108198 0.61946628 1.0
Nd Nd14 1 0.08645984 0.70891802 0.61946628 1.0
Nd Nd15 1 0.08645984 0.29108198 0.11946628 1.0
Er Er16 1 0.00000000 0.00000000 0.50000000 1.0
Er Er17 1 0.00000000 0.00000000 0.00000000 1.0
Er Er18 1 0.50000000 0.50000000 0.00000000 1.0
Er Er19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.85314923 0.14685077 0.25000000 1.0
Ir Ir21 1 0.85314923 0.85314923 0.75000000 1.0
Ir Ir22 1 0.14685077 0.14685077 0.75000000 1.0
Ir Ir23 1 0.14685077 0.85314923 0.25000000 1.0
Ir Ir24 1 0.64685077 0.35314923 0.75000000 1.0
Ir Ir25 1 0.64685077 0.64685077 0.25000000 1.0
Ir Ir26 1 0.35314923 0.35314923 0.25000000 1.0
Ir Ir27 1 0.35314923 0.64685077 0.75000000 1.0
Ru Ru28 1 0.50000000 0.00000000 0.11825229 1.0
Ru Ru29 1 0.50000000 0.00000000 0.61825229 1.0
Ru Ru30 1 0.00000000 0.50000000 0.88174771 1.0
Ru Ru31 1 0.00000000 0.50000000 0.38174771 1.0
