Basic Information
Formula
NdCuSi
MP-ID
mp-8120
Elements
3
Sites
6
Density
6.4468
g/cm³
Volume
121.51
ų
Cell a
4.1775
Å
Cell b
4.1775
Å
Cell c
8.0400
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 22.11 | 4.0200 | 3.7 | (0,0,0,2) |
| 24.61 | 3.6178 | 38.9 | (1,0,-1,0) |
| 27.03 | 3.2992 | 8.4 | (1,0,-1,1) |
| 33.32 | 2.6892 | 100.0 | (1,-1,0,2) |
| 33.32 | 2.6892 | 50.0 | (1,0,-1,2) |
| 41.95 | 2.1535 | 2.6 | (1,0,-1,3) |
| 43.32 | 2.0887 | 18.8 | (1,-2,1,0) |
| 43.32 | 2.0887 | 18.8 | (2,-1,-1,0) |
| 43.32 | 2.0887 | 18.8 | (1,1,-2,0) |
| 45.11 | 2.0100 | 16.7 | (0,0,0,4) |
| 49.16 | 1.8535 | 1.1 | (1,-2,1,2) |
| 49.16 | 1.8535 | 2.1 | (2,-1,-1,2) |
| 50.45 | 1.8089 | 3.9 | (2,-2,0,0) |
| 50.45 | 1.8089 | 1.9 | (2,0,-2,0) |
| 52.05 | 1.7570 | 10.6 | (1,0,-1,4) |
| 55.72 | 1.6496 | 22.6 | (2,-2,0,2) |
| 55.72 | 1.6496 | 11.3 | (2,0,-2,2) |
| 64.32 | 1.4483 | 11.2 | (1,-2,1,4) |
| 64.32 | 1.4483 | 22.5 | (2,-1,-1,4) |
| 68.64 | 1.3674 | 1.6 | (3,-1,-2,0) |
| 69.97 | 1.3446 | 1.5 | (2,-2,0,4) |
| 69.97 | 1.3446 | 1.5 | (0,2,-2,4) |
| 69.97 | 1.3446 | 1.5 | (2,0,-2,4) |
| 73.10 | 1.2946 | 9.9 | (2,-3,1,2) |
Energy Properties
Formation Energy/atom
-0.67742
eV/atom
Energy/atom
-17.02361
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.0236
eV/atom
Volume/atom
20.25
ų
c/a Ratio
1.9246
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.3881
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.793%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3583
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.061
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8120
Reference Citation
The crystal structure and related material properties of NdCuSi were obtained from the Materials Project database (MP-ID: mp-8120, 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_NdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17746520
_cell_length_b 4.17746638
_cell_length_c 8.03999688
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001469
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCuSi
_chemical_formula_sum 'Nd2 Cu2 Si2'
_cell_volume 121.51006467
_cell_formula_units_Z 2
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 0.00000000 0.50000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1.0
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1.0
Si Si4 1 0.66666700 0.33333300 0.25000000 1.0
Si Si5 1 0.33333300 0.66666700 0.75000000 1.0
