Nd4TmIr3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292642 · Space group: P4/ncc (#130)
Basic Information
Formula
Nd4TmIr3
MP-ID
mp-3292642
Elements
3
Sites
32
Density
10.9390
g/cm³
Volume
803.05
ų
Cell a
11.1430
Å
Cell b
11.1430
Å
Cell c
6.4675
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 |
|---|---|---|---|
| 15.91 | 5.5715 | 13.5 | (2,0,0) |
| 22.52 | 3.9475 | 42.2 | (2,1,1) |
| 22.57 | 3.9397 | 8.3 | (2,2,0) |
| 25.27 | 3.5237 | 2.2 | (3,1,0) |
| 27.58 | 3.2338 | 2.1 | (0,0,2) |
| 28.75 | 3.1056 | 6.5 | (1,0,2) |
| 28.85 | 3.0943 | 68.6 | (3,1,1) |
| 32.00 | 2.7968 | 22.5 | (2,0,2) |
| 32.10 | 2.7885 | 73.7 | (3,2,1) |
| 33.02 | 2.7127 | 79.1 | (2,1,2) |
| 34.14 | 2.6264 | 10.2 | (3,3,0) |
| 35.93 | 2.4996 | 3.5 | (2,2,2) |
| 36.02 | 2.4936 | 70.5 | (4,1,1) |
| 36.05 | 2.4917 | 100.0 | (4,2,0) |
| 36.85 | 2.4390 | 33.8 | (3,0,2) |
| 37.76 | 2.3826 | 59.1 | (3,1,2) |
| 38.73 | 2.3251 | 21.0 | (4,2,1) |
| 40.37 | 2.2343 | 21.9 | (3,2,2) |
| 41.31 | 2.1853 | 6.6 | (5,1,0) |
| 42.85 | 2.1106 | 34.6 | (4,0,2) |
| 42.92 | 2.1070 | 3.5 | (4,3,1) |
| 43.65 | 2.0737 | 2.2 | (4,1,2) |
| 44.44 | 2.0387 | 3.9 | (3,3,2) |
| 45.86 | 1.9786 | 43.4 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.78404
eV/atom
Energy/atom
-39.51793
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.5179
eV/atom
Volume/atom
25.10
ų
c/a Ratio
0.5804
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2931
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000370
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
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.4864
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.891%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5037
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-31.692
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.510
Family
Nd-rich Multi-Component
Matrix Element
Nd · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292642
Reference Citation
The crystal structure and related material properties of Nd4TmIr3 were obtained from the Materials Project database (MP-ID: mp-3292642, 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_Nd4TmIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14301715
_cell_length_b 11.14301715
_cell_length_c 6.46754130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4TmIr3
_chemical_formula_sum 'Nd16 Tm4 Ir12'
_cell_volume 803.05410904
_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 0.28863252 0.08712442 0.38347314 1.0
Nd Nd1 1 0.28863252 0.91287558 0.88347314 1.0
Nd Nd2 1 0.71136748 0.08712442 0.88347314 1.0
Nd Nd3 1 0.71136748 0.91287558 0.38347314 1.0
Nd Nd4 1 0.58712442 0.78863252 0.88347314 1.0
Nd Nd5 1 0.58712442 0.21136748 0.38347314 1.0
Nd Nd6 1 0.41287558 0.78863252 0.38347314 1.0
Nd Nd7 1 0.41287558 0.21136748 0.88347314 1.0
Nd Nd8 1 0.21136748 0.41287558 0.61652686 1.0
Nd Nd9 1 0.21136748 0.58712442 0.11652686 1.0
Nd Nd10 1 0.78863252 0.41287558 0.11652686 1.0
Nd Nd11 1 0.78863252 0.58712442 0.61652686 1.0
Nd Nd12 1 0.91287558 0.71136748 0.11652686 1.0
Nd Nd13 1 0.91287558 0.28863252 0.61652686 1.0
Nd Nd14 1 0.08712442 0.71136748 0.61652686 1.0
Nd Nd15 1 0.08712442 0.28863252 0.11652686 1.0
Tm Tm16 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm17 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm18 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.85267598 0.14732402 0.25000000 1.0
Ir Ir21 1 0.85267598 0.85267598 0.75000000 1.0
Ir Ir22 1 0.14732402 0.14732402 0.75000000 1.0
Ir Ir23 1 0.14732402 0.85267598 0.25000000 1.0
Ir Ir24 1 0.64732402 0.35267598 0.75000000 1.0
Ir Ir25 1 0.64732402 0.64732402 0.25000000 1.0
Ir Ir26 1 0.35267598 0.35267598 0.25000000 1.0
Ir Ir27 1 0.35267598 0.64732402 0.75000000 1.0
Ir Ir28 1 0.50000000 0.00000000 0.12029512 1.0
Ir Ir29 1 0.50000000 0.00000000 0.62029512 1.0
Ir Ir30 1 0.00000000 0.50000000 0.87970488 1.0
Ir Ir31 1 0.00000000 0.50000000 0.37970488 1.0
