Nd12Si4SnHg
High-Entropy Materials HEAMP-ID: mp-3296764 · Space group: Immm (#71)
Basic Information
Formula
Nd12Si4SnHg
MP-ID
mp-3296764
Elements
4
Sites
18
Density
6.8438
g/cm³
Volume
524.70
ų
Cell a
8.8113
Å
Cell b
8.8114
Å
Cell c
8.8113
Å
α Angle
112.77
°
β Angle
109.87
°
γ Angle
105.85
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 12.08 | 7.3293 | 2.6 | (1,0,0) |
| 12.32 | 7.1859 | 2.8 | (0,1,0) |
| 12.32 | 7.1859 | 2.8 | (1,0,-1) |
| 12.60 | 7.0254 | 11.2 | (1,-1,0) |
| 20.97 | 4.2371 | 3.2 | (1,1,0) |
| 20.97 | 4.2371 | 3.2 | (2,0,-1) |
| 21.47 | 4.1385 | 1.4 | (1,0,1) |
| 21.47 | 4.1385 | 1.4 | (2,-1,0) |
| 24.78 | 3.5929 | 6.8 | (0,2,0) |
| 24.78 | 3.5929 | 6.8 | (2,0,-2) |
| 25.36 | 3.5127 | 3.7 | (2,-2,0) |
| 26.67 | 3.3427 | 36.8 | (2,1,-1) |
| 26.78 | 3.3288 | 1.6 | (1,2,-1) |
| 26.78 | 3.3288 | 1.6 | (2,1,-2) |
| 27.73 | 3.2165 | 13.0 | (2,-1,1) |
| 27.73 | 3.2165 | 13.0 | (1,-2,2) |
| 27.97 | 3.1895 | 2.7 | (2,-2,1) |
| 28.71 | 3.1097 | 1.2 | (1,-2,-1) |
| 28.71 | 3.1097 | 1.2 | (2,-1,-2) |
| 28.83 | 3.0963 | 44.3 | (2,-2,-1) |
| 30.51 | 2.9300 | 100.0 | (1,1,1) |
| 30.51 | 2.9300 | 100.0 | (3,-1,-1) |
| 32.47 | 2.7574 | 20.7 | (1,2,0) |
| 32.47 | 2.7574 | 20.7 | (3,0,-2) |
Energy Properties
Formation Energy/atom
-0.59111
eV/atom
Energy/atom
-26.27028
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.2703
eV/atom
Volume/atom
29.15
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2902
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000550
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.667
Element Family
Lanthanide
Solute Fraction
0.333
Interstitial Fraction
0.222
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9257
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6963
J/mol·K
Ω Parameter
0.3208
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.019%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3715
smaller = more stable mixing
VEC
3.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.723
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6678
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296764
Reference Citation
The crystal structure and related material properties of Nd12Si4SnHg were obtained from the Materials Project database (MP-ID: mp-3296764, 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_Nd12Si4SnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81133583
_cell_length_b 8.81134722
_cell_length_c 8.81133540
_cell_angle_alpha 112.76873150
_cell_angle_beta 109.86700782
_cell_angle_gamma 105.85171301
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12Si4SnHg
_chemical_formula_sum 'Nd12 Si4 Sn1 Hg1'
_cell_volume 524.70438355
_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 0.43989042 0.23627086 0.20363556 1.0
Nd Nd1 1 0.56010958 0.76372914 0.79636444 1.0
Nd Nd2 1 0.03263530 0.23627086 0.79637844 1.0
Nd Nd3 1 0.96736470 0.76372914 0.20362156 1.0
Nd Nd4 1 0.18336518 0.27406821 0.45744556 1.0
Nd Nd5 1 0.81663482 0.72593179 0.54255444 1.0
Nd Nd6 1 0.18337635 0.72593179 0.90929698 1.0
Nd Nd7 1 0.81662365 0.27406821 0.09070302 1.0
Nd Nd8 1 0.32026112 0.61472422 0.29446209 1.0
Nd Nd9 1 0.67973888 0.38527578 0.70553791 1.0
Nd Nd10 1 0.32025633 0.02579472 0.70553739 1.0
Nd Nd11 1 0.67974367 0.97420528 0.29446261 1.0
Si Si12 1 0.37489490 0.00000000 0.37489490 1.0
Si Si13 1 0.62510510 1.00000000 0.62510510 1.0
Si Si14 1 0.11207383 0.61206768 0.49999485 1.0
Si Si15 1 0.88792617 0.38793232 0.50000515 1.0
Sn Sn16 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg17 1 0.00000000 0.00000000 0.00000000 1.0
