Nd5Si11AsIr19
High-Entropy Materials HEAMP-ID: mp-3292411 · Space group: Amm2 (#38)
Basic Information
Formula
Nd5Si11AsIr19
MP-ID
mp-3292411
Elements
4
Sites
36
Density
13.7144
g/cm³
Volume
576.00
ų
Cell a
12.8818
Å
Cell b
12.9016
Å
Cell c
4.0040
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.05
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 7.92 | 11.1674 | 2.1 | (1,-1,0) |
| 13.73 | 6.4508 | 4.4 | (1,-2,0) |
| 13.75 | 6.4409 | 8.4 | (2,-1,0) |
| 21.04 | 4.2227 | 2.1 | (2,-3,0) |
| 21.06 | 4.2181 | 2.0 | (3,-2,0) |
| 21.08 | 4.2153 | 2.7 | (3,-1,0) |
| 26.20 | 3.4020 | 1.7 | (1,-2,1) |
| 26.21 | 3.4005 | 5.2 | (2,-1,1) |
| 27.66 | 3.2254 | 10.0 | (2,-4,0) |
| 27.70 | 3.2205 | 20.6 | (4,-2,0) |
| 30.77 | 2.9055 | 7.4 | (2,-3,1) |
| 30.79 | 2.9040 | 7.8 | (3,-2,1) |
| 30.80 | 2.9031 | 8.8 | (3,-1,1) |
| 35.01 | 2.5632 | 1.6 | (3,-5,0) |
| 35.05 | 2.5599 | 2.2 | (5,-3,0) |
| 35.07 | 2.5589 | 1.0 | (5,-2,0) |
| 35.07 | 2.5589 | 1.0 | (3,2,0) |
| 35.75 | 2.5118 | 51.2 | (2,-4,1) |
| 35.78 | 2.5095 | 100.0 | (4,-2,1) |
| 36.67 | 2.4504 | 12.1 | (3,-4,1) |
| 36.69 | 2.4491 | 11.1 | (4,-3,1) |
| 36.72 | 2.4477 | 10.5 | (4,-1,1) |
| 36.87 | 2.4376 | 4.0 | (4,-5,0) |
| 36.90 | 2.4360 | 1.9 | (5,-4,0) |
Energy Properties
Formation Energy/atom
-0.99590
eV/atom
Energy/atom
-35.80525
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.8053
eV/atom
Volume/atom
16.00
ų
c/a Ratio
0.3108
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
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
Ir · 0.528
Element Family
5d-TM
Solute Fraction
0.472
Interstitial Fraction
0.306
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0733
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9233
J/mol·K
Ω Parameter
0.7982
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.651%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3553
smaller = more stable mixing
VEC
6.472
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.275
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7742
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292411
Reference Citation
The crystal structure and related material properties of Nd5Si11AsIr19 were obtained from the Materials Project database (MP-ID: mp-3292411, 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_Nd5Si11AsIr19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.88181969
_cell_length_b 12.90155475
_cell_length_c 4.00401152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.05069358
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Si11AsIr19
_chemical_formula_sum 'Nd5 Si11 As1 Ir19'
_cell_volume 576.00087335
_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 0.00000000 0.81430333 0.50000000 1.0
Nd Nd1 1 0.18926770 0.18649200 0.50000000 1.0
Nd Nd2 1 0.81073230 0.99722430 0.50000000 1.0
Nd Nd3 1 0.33459062 0.66770667 0.00000000 1.0
Nd Nd4 1 0.66540938 0.33311405 0.00000000 1.0
Si Si5 1 0.81570996 0.81422508 0.00000000 1.0
Si Si6 1 0.18429004 0.99851511 0.00000000 1.0
Si Si7 1 0.52134676 0.68968859 0.50000000 1.0
Si Si8 1 0.31114959 0.83207440 0.50000000 1.0
Si Si9 1 0.16934511 0.48149224 0.50000000 1.0
Si Si10 1 0.47865324 0.16834183 0.50000000 1.0
Si Si11 1 0.68885041 0.52092480 0.50000000 1.0
Si Si12 1 0.83065489 0.31214713 0.50000000 1.0
Si Si13 1 1.00000000 0.62883033 0.00000000 1.0
Si Si14 1 0.37151321 0.37177029 0.00000000 1.0
Si Si15 1 0.62848679 0.00025808 0.00000000 1.0
As As16 1 0.00000000 0.17923434 0.00000000 1.0
Ir Ir17 1 0.00000000 0.28717455 0.50000000 1.0
Ir Ir18 1 0.71539434 0.71517517 0.50000000 1.0
Ir Ir19 1 0.28460566 0.99978083 0.50000000 1.0
Ir Ir20 1 0.62234648 0.80502791 0.00000000 1.0
Ir Ir21 1 0.19621317 0.81659586 0.00000000 1.0
Ir Ir22 1 0.18406116 0.38092096 0.00000000 1.0
Ir Ir23 1 0.37765352 0.18268143 0.00000000 1.0
Ir Ir24 1 0.80378683 0.62038269 0.00000000 1.0
Ir Ir25 1 0.81593884 0.19685980 0.00000000 1.0
Ir Ir26 1 0.51251479 0.87519290 0.50000000 1.0
Ir Ir27 1 0.12504183 0.63778114 0.50000000 1.0
Ir Ir28 1 0.36313533 0.48900130 0.50000000 1.0
Ir Ir29 1 0.48748521 0.36267711 0.50000000 1.0
Ir Ir30 1 0.87495817 0.51273831 0.50000000 1.0
Ir Ir31 1 0.63686467 0.12586497 0.50000000 1.0
Ir Ir32 1 1.00000000 0.99436595 0.00000000 1.0
Ir Ir33 1 0.00000000 0.44669355 0.00000000 1.0
Ir Ir34 1 0.55301045 0.55387672 0.00000000 1.0
Ir Ir35 1 0.44698955 0.00086627 0.00000000 1.0
