Nd8Dy12Si13Hg3
High-Entropy Materials HEAMP-ID: mp-3293117 · Space group: P1 (#1)
Basic Information
Formula
Nd8Dy12Si13Hg3
MP-ID
mp-3293117
Elements
4
Sites
36
Density
7.5508
g/cm³
Volume
895.24
ų
Cell a
7.6013
Å
Cell b
7.8118
Å
Cell c
15.0774
Å
α Angle
90.06
°
β Angle
89.41
°
γ Angle
89.81
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 5.86 | 15.0766 | 14.3 | (0,0,1) |
| 11.33 | 7.8118 | 4.6 | (0,1,0) |
| 11.64 | 7.6008 | 4.9 | (1,0,0) |
| 11.74 | 7.5383 | 3.3 | (0,0,2) |
| 12.77 | 6.9331 | 18.3 | (0,1,1) |
| 12.99 | 6.8156 | 24.0 | (1,0,1) |
| 13.10 | 6.7590 | 21.2 | (1,0,-1) |
| 16.24 | 5.4565 | 15.8 | (1,1,0) |
| 16.30 | 5.4388 | 21.8 | (1,-1,0) |
| 16.33 | 5.4273 | 6.8 | (0,1,-2) |
| 16.35 | 5.4217 | 3.9 | (0,1,2) |
| 16.48 | 5.3803 | 5.5 | (1,0,2) |
| 17.25 | 5.1419 | 3.7 | (1,1,1) |
| 17.29 | 5.1295 | 3.7 | (1,-1,1) |
| 17.32 | 5.1198 | 14.2 | (1,1,-1) |
| 17.38 | 5.1029 | 6.8 | (1,-1,-1) |
| 17.65 | 5.0255 | 1.9 | (0,0,3) |
| 20.02 | 4.4343 | 1.8 | (1,1,2) |
| 20.21 | 4.3937 | 3.1 | (1,-1,-2) |
| 21.01 | 4.2285 | 1.4 | (0,1,-3) |
| 21.03 | 4.2245 | 1.4 | (0,1,3) |
| 21.09 | 4.2122 | 9.4 | (1,0,3) |
| 21.30 | 4.1722 | 4.2 | (1,0,-3) |
| 22.77 | 3.9059 | 1.1 | (0,2,0) |
Energy Properties
Formation Energy/atom
-0.78676
eV/atom
Energy/atom
-25.26699
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.2670
eV/atom
Volume/atom
24.87
ų
c/a Ratio
1.9835
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3961
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000440
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.361
Element Family
Metalloid-Nonmetal
Solute Fraction
0.639
Interstitial Fraction
0.361
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2753
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6031
J/mol·K
Ω Parameter
1.0477
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.960%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3652
smaller = more stable mixing
VEC
6.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.947
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9200
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293117
Reference Citation
The crystal structure and related material properties of Nd8Dy12Si13Hg3 were obtained from the Materials Project database (MP-ID: mp-3293117, 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_Nd8Dy12Si13Hg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60126249
_cell_length_b 7.81183817
_cell_length_c 15.07740199
_cell_angle_alpha 90.05780869
_cell_angle_beta 89.40593254
_cell_angle_gamma 89.81459304
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd8Dy12Si13Hg3
_chemical_formula_sum 'Nd8 Dy12 Si13 Hg3'
_cell_volume 895.24030602
_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 0.98884727 0.81779322 0.10513848 1.0
Nd Nd1 1 0.48137949 0.67492370 0.40100783 1.0
Nd Nd2 1 0.51127767 0.31897291 0.89584815 1.0
Nd Nd3 1 0.01755979 0.18276844 0.59851980 1.0
Nd Nd4 1 0.01755431 0.17731437 0.89824870 1.0
Nd Nd5 1 0.52326584 0.32308885 0.60028520 1.0
Nd Nd6 1 0.48271827 0.67649664 0.10275578 1.0
Nd Nd7 1 0.98015992 0.81985806 0.39825439 1.0
Dy Dy8 1 0.65919100 0.99486163 0.25532690 1.0
Dy Dy9 1 0.16240381 0.50578857 0.25042074 1.0
Dy Dy10 1 0.83855082 0.49454788 0.74538070 1.0
Dy Dy11 1 0.33651372 0.00598476 0.75093353 1.0
Dy Dy12 1 0.66446135 0.82983195 0.87141625 1.0
Dy Dy13 1 0.17246557 0.67167870 0.62387056 1.0
Dy Dy14 1 0.83505564 0.33169142 0.12913114 1.0
Dy Dy15 1 0.32360719 0.17657896 0.37723006 1.0
Dy Dy16 1 0.32750186 0.17063086 0.12343118 1.0
Dy Dy17 1 0.82410923 0.32628718 0.37699374 1.0
Dy Dy18 1 0.17324827 0.67113876 0.87778588 1.0
Dy Dy19 1 0.67952801 0.82710482 0.62097842 1.0
Si Si20 1 0.77832049 0.62673734 0.25203960 1.0
Si Si21 1 0.28069255 0.87400215 0.25245843 1.0
Si Si22 1 0.72146952 0.12589249 0.74780562 1.0
Si Si23 1 0.22063652 0.37538903 0.74749185 1.0
Si Si24 1 0.03380292 0.11306708 0.25097702 1.0
Si Si25 1 0.53074372 0.38204020 0.25218109 1.0
Si Si26 1 0.46689919 0.61412470 0.74939392 1.0
Si Si27 1 0.96714647 0.88359471 0.74821570 1.0
Si Si28 1 0.14604691 0.46847783 0.45977190 1.0
Si Si29 1 0.16096200 0.46378307 0.04266976 1.0
Si Si30 1 0.65749290 0.03526097 0.45757732 1.0
Si Si31 1 0.33966858 0.96444909 0.95802817 1.0
Si Si32 1 0.85513598 0.53401059 0.53753451 1.0
Hg Hg33 1 0.83137580 0.54061542 0.96200627 1.0
Hg Hg34 1 0.34120898 0.96116449 0.54022215 1.0
Hg Hg35 1 0.66899844 0.04004616 0.03866727 1.0
