NdSmAlSi
高熵材料 HEAMP-ID: mp-3250930 · Space group: Amm2 (#38)
Basic Information
Formula
NdSmAlSi
MP-ID
mp-3250930
Elements
4
Sites
4
Density
5.7031
g/cm³
Volume
101.81
ų
Cell a
6.0492
Å
Cell b
6.0492
Å
Cell c
4.0679
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
136.85
°
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 |
|---|---|---|---|
| 15.75 | 5.6253 | 1.4 | (1,-1,0) |
| 21.48 | 4.1374 | 32.7 | (1,0,0) |
| 27.05 | 3.2963 | 64.7 | (1,-1,1) |
| 30.83 | 2.9007 | 100.0 | (1,0,1) |
| 31.19 | 2.8675 | 59.2 | (2,-1,0) |
| 31.82 | 2.8127 | 27.0 | (2,-2,0) |
| 38.41 | 2.3437 | 14.3 | (2,-1,1) |
| 38.41 | 2.3437 | 14.3 | (1,-2,1) |
| 38.93 | 2.3135 | 13.5 | (2,-2,1) |
| 40.55 | 2.2246 | 22.6 | (1,1,0) |
| 44.55 | 2.0339 | 17.3 | (0,0,2) |
| 48.55 | 1.8751 | 2.0 | (3,-3,0) |
| 49.43 | 1.8440 | 25.3 | (2,0,1) |
| 49.97 | 1.8253 | 7.3 | (1,0,2) |
| 50.70 | 1.8005 | 22.6 | (3,-2,1) |
| 52.44 | 1.7448 | 6.6 | (3,-1,0) |
| 52.44 | 1.7448 | 6.6 | (1,-3,0) |
| 53.84 | 1.7029 | 11.0 | (3,-3,1) |
| 55.38 | 1.6590 | 23.3 | (2,-1,2) |
| 55.78 | 1.6482 | 11.0 | (2,-2,2) |
| 57.47 | 1.6035 | 4.3 | (3,-1,1) |
| 57.47 | 1.6035 | 4.3 | (1,-3,1) |
| 61.33 | 1.5116 | 13.2 | (4,-3,0) |
| 61.80 | 1.5011 | 13.0 | (1,1,2) |
Energy Properties
Formation Energy/atom
-0.68683
eV/atom
Energy/atom
-19.35103
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.3510
eV/atom
Volume/atom
25.45
ų
c/a Ratio
0.6725
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4317
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.004240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.250
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3863
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.5257
J/mol·K
Ω Parameter
0.7430
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.410%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3172
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.409
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250930
Reference Citation
The crystal structure and related material properties of NdSmAlSi were obtained from the Materials Project database (MP-ID: mp-3250930, 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_NdSmAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04923872
_cell_length_b 6.04923854
_cell_length_c 4.06784684
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.84658407
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSmAlSi
_chemical_formula_sum 'Nd1 Sm1 Al1 Si1'
_cell_volume 101.81061120
_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 0.64458708 0.35541292 0.50000000 1.0
Sm Sm1 1 0.35942346 0.64057654 0.00000000 1.0
Al Al2 1 0.06638345 0.93361655 0.00000000 1.0
Si Si3 1 0.92960501 0.07039499 0.50000000 1.0
