Nd5Ir3
Traditional Materials TRAMP-ID: mp-30522 · Space group: P4/ncc (#130)
Basic Information
Formula
Nd5Ir3
MP-ID
mp-30522
Elements
2
Sites
32
Density
10.4125
g/cm³
Volume
827.91
ų
Cell a
6.5601
Å
Cell b
11.2340
Å
Cell c
11.2340
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 |
|---|---|---|---|
| 11.14 | 7.9437 | 4.6 | (0,1,1) |
| 15.78 | 5.6170 | 4.5 | (0,2,0) |
| 22.29 | 3.9887 | 48.2 | (1,2,1) |
| 22.38 | 3.9718 | 11.3 | (0,2,2) |
| 25.07 | 3.5525 | 2.5 | (0,3,1) |
| 27.19 | 3.2801 | 2.4 | (2,0,0) |
| 28.35 | 3.1486 | 7.1 | (2,1,0) |
| 28.57 | 3.1239 | 72.2 | (1,3,1) |
| 31.59 | 2.8325 | 21.8 | (2,2,0) |
| 31.79 | 2.8144 | 57.6 | (1,3,2) |
| 32.60 | 2.7465 | 79.5 | (2,2,1) |
| 33.85 | 2.6479 | 8.7 | (0,3,3) |
| 35.49 | 2.5291 | 1.1 | (2,2,2) |
| 35.68 | 2.5163 | 87.5 | (1,4,1) |
| 35.74 | 2.5120 | 100.0 | (0,4,2) |
| 36.41 | 2.4674 | 41.9 | (2,3,0) |
| 37.31 | 2.4099 | 60.3 | (2,3,1) |
| 38.37 | 2.3459 | 25.9 | (1,4,2) |
| 39.91 | 2.2590 | 20.1 | (2,3,2) |
| 40.96 | 2.2032 | 5.4 | (0,5,1) |
| 42.37 | 2.1333 | 26.2 | (2,4,0) |
| 42.53 | 2.1256 | 4.5 | (1,5,0) |
| 43.16 | 2.0959 | 4.2 | (2,4,1) |
| 43.95 | 2.0603 | 6.5 | (2,3,3) |
Energy Properties
Formation Energy/atom
-0.71665
eV/atom
Energy/atom
-38.73766
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.7377
eV/atom
Volume/atom
25.87
ų
c/a Ratio
1.7125
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.679
Family
Binary Alloy
Matrix Element
Nd · 0.625
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30522
Reference Citation
The crystal structure and related material properties of Nd5Ir3 were obtained from the Materials Project database (MP-ID: mp-30522, 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_Nd5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56010523
_cell_length_b 11.23401189
_cell_length_c 11.23401189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Ir3
_chemical_formula_sum 'Nd20 Ir12'
_cell_volume 827.90511217
_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 0.11276710 0.04250346 0.34072195 1.0
Nd Nd1 1 0.11276710 0.15927805 0.04250346 1.0
Nd Nd2 1 0.11276710 0.34072195 0.45749654 1.0
Nd Nd3 1 0.11276710 0.45749654 0.15927805 1.0
Nd Nd4 1 0.38723290 0.54250346 0.65927805 1.0
Nd Nd5 1 0.38723290 0.95749654 0.84072195 1.0
Nd Nd6 1 0.38723290 0.84072195 0.54250346 1.0
Nd Nd7 1 0.38723290 0.65927805 0.95749654 1.0
Nd Nd8 1 0.88723290 0.95749654 0.65927805 1.0
Nd Nd9 1 0.88723290 0.84072195 0.95749654 1.0
Nd Nd10 1 0.88723290 0.65927805 0.54250346 1.0
Nd Nd11 1 0.88723290 0.54250346 0.84072195 1.0
Nd Nd12 1 0.61276710 0.45749654 0.34072195 1.0
Nd Nd13 1 0.61276710 0.04250346 0.15927805 1.0
Nd Nd14 1 0.61276710 0.15927805 0.45749654 1.0
Nd Nd15 1 0.61276710 0.34072195 0.04250346 1.0
Nd Nd16 1 0.00000000 0.75000000 0.25000000 1.0
Nd Nd17 1 0.00000000 0.25000000 0.75000000 1.0
Nd Nd18 1 0.50000000 0.25000000 0.75000000 1.0
Nd Nd19 1 0.50000000 0.75000000 0.25000000 1.0
Ir Ir20 1 0.25000000 0.59639310 0.40360690 1.0
Ir Ir21 1 0.25000000 0.09639310 0.59639310 1.0
Ir Ir22 1 0.25000000 0.40360690 0.90360690 1.0
Ir Ir23 1 0.25000000 0.90360690 0.09639310 1.0
Ir Ir24 1 0.75000000 0.40360690 0.59639310 1.0
Ir Ir25 1 0.75000000 0.90360690 0.40360690 1.0
Ir Ir26 1 0.75000000 0.59639310 0.09639310 1.0
Ir Ir27 1 0.75000000 0.09639310 0.90360690 1.0
Ir Ir28 1 0.37551330 0.25000000 0.25000000 1.0
Ir Ir29 1 0.12448570 0.75000000 0.75000000 1.0
Ir Ir30 1 0.62448670 0.75000000 0.75000000 1.0
Ir Ir31 1 0.87551330 0.25000000 0.25000000 1.0
