Nd12Si8IrRh11
高熵材料 HEAMP-ID: mp-3293403 · Space group: Pm (#6)
Basic Information
Formula
Nd12Si8IrRh11
MP-ID
mp-3293403
Elements
4
Sites
32
Density
8.2446
g/cm³
Volume
660.58
ų
Cell a
5.7436
Å
Cell b
7.7346
Å
Cell c
14.8698
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.03
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 5.94 | 14.8698 | 4.6 | (0,0,1) |
| 11.44 | 7.7346 | 1.3 | (0,1,0) |
| 12.90 | 6.8618 | 1.9 | (0,1,1) |
| 16.55 | 5.3578 | 6.8 | (1,0,1) |
| 19.24 | 4.6123 | 1.5 | (1,-1,0) |
| 19.25 | 4.6101 | 2.9 | (1,1,0) |
| 22.69 | 3.9194 | 2.5 | (1,-1,2) |
| 22.70 | 3.9180 | 5.0 | (1,1,2) |
| 23.71 | 3.7525 | 14.1 | (1,0,3) |
| 23.77 | 3.7428 | 11.5 | (0,2,1) |
| 23.94 | 3.7175 | 4.3 | (0,0,4) |
| 25.97 | 3.4309 | 14.8 | (0,2,2) |
| 26.40 | 3.3766 | 2.1 | (1,-1,3) |
| 26.40 | 3.3757 | 1.9 | (1,1,3) |
| 27.80 | 3.2086 | 6.8 | (1,-2,0) |
| 27.82 | 3.2072 | 4.6 | (1,2,0) |
| 28.46 | 3.1364 | 22.0 | (1,-2,1) |
| 28.47 | 3.1351 | 15.1 | (1,2,1) |
| 29.29 | 3.0490 | 11.2 | (0,2,3) |
| 30.34 | 2.9460 | 2.4 | (1,-2,2) |
| 30.35 | 2.9449 | 1.3 | (1,2,2) |
| 30.89 | 2.8944 | 51.0 | (1,-1,4) |
| 30.90 | 2.8938 | 56.9 | (1,1,4) |
| 31.14 | 2.8718 | 2.7 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.99387
eV/atom
Energy/atom
-24.15212
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.1521
eV/atom
Volume/atom
20.64
ų
c/a Ratio
2.5890
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
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 · 0.375
Element Family
Lanthanide
Solute Fraction
0.625
Interstitial Fraction
0.250
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1898
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8917
J/mol·K
Ω Parameter
0.4725
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.281%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4980
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.905
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8582
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293403
Reference Citation
The crystal structure and related material properties of Nd12Si8IrRh11 were obtained from the Materials Project database (MP-ID: mp-3293403, 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_Nd12Si8IrRh11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74355138
_cell_length_b 7.73457674
_cell_length_c 14.86981979
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.02819093
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12Si8IrRh11
_chemical_formula_sum 'Nd12 Si8 Ir1 Rh11'
_cell_volume 660.57588640
_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 0.14183343 0.47290408 0.89169746 1.0
Nd Nd1 1 0.35848596 0.97272655 0.89142602 1.0
Nd Nd2 1 0.61359580 0.33406093 0.75000000 1.0
Nd Nd3 1 0.38899916 0.66836618 0.25000000 1.0
Nd Nd4 1 0.64076838 0.02854861 0.39155376 1.0
Nd Nd5 1 0.85880368 0.52633760 0.10860389 1.0
Nd Nd6 1 0.85880368 0.52633760 0.39139611 1.0
Nd Nd7 1 0.35848596 0.97272655 0.60857398 1.0
Nd Nd8 1 0.88662076 0.83422004 0.75000000 1.0
Nd Nd9 1 0.14183343 0.47290408 0.60830254 1.0
Nd Nd10 1 0.64076838 0.02854861 0.10844624 1.0
Nd Nd11 1 0.10437887 0.16617931 0.25000000 1.0
Si Si12 1 0.36672237 0.37270871 0.09910033 1.0
Si Si13 1 0.63545071 0.62704599 0.90331052 1.0
Si Si14 1 0.86478986 0.12763054 0.90329090 1.0
Si Si15 1 0.36672237 0.37270871 0.40089967 1.0
Si Si16 1 0.86478986 0.12763054 0.59670910 1.0
Si Si17 1 0.63545071 0.62704599 0.59668948 1.0
Si Si18 1 0.13454287 0.87287742 0.40265400 1.0
Si Si19 1 0.13454287 0.87287742 0.09734600 1.0
Ir Ir20 1 0.57379708 0.31990271 0.25000000 1.0
Rh Rh21 1 0.60042434 0.33817809 0.96268633 1.0
Rh Rh22 1 0.39569017 0.66030936 0.03781761 1.0
Rh Rh23 1 0.39569017 0.66030936 0.46218239 1.0
Rh Rh24 1 0.07100205 0.17982367 0.75000000 1.0
Rh Rh25 1 0.10672061 0.16082528 0.46280168 1.0
Rh Rh26 1 0.42911268 0.67926285 0.75000000 1.0
Rh Rh27 1 0.92812392 0.81993723 0.25000000 1.0
Rh Rh28 1 0.10672061 0.16082528 0.03719832 1.0
Rh Rh29 1 0.60042434 0.33817809 0.53731367 1.0
Rh Rh30 1 0.89795196 0.83903131 0.53748218 1.0
Rh Rh31 1 0.89795196 0.83903131 0.96251782 1.0
