SmNi2B2C
High-Entropy Materials HEAMP-ID: mp-9220 · Space group: I4/mmm (#139)
Basic Information
Formula
SmNi2B2C
MP-ID
mp-9220
Elements
4
Sites
6
Density
7.4605
g/cm³
Volume
67.08
ų
Cell a
5.6946
Å
Cell b
5.6946
Å
Cell c
5.6946
Å
α Angle
142.80
°
β Angle
142.80
°
γ Angle
53.63
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.45 | 5.0822 | 1.3 | (1,1,-1) |
| 26.05 | 3.4211 | 58.1 | (1,0,-1) |
| 34.93 | 2.5690 | 1.7 | (1,-1,0) |
| 35.32 | 2.5411 | 31.6 | (2,2,-2) |
| 36.25 | 2.4778 | 36.3 | (2,1,-2) |
| 39.30 | 2.2927 | 100.0 | (2,0,-1) |
| 50.22 | 1.8165 | 27.2 | (1,-1,1) |
| 51.51 | 1.7740 | 11.4 | (3,2,-3) |
| 57.44 | 1.6044 | 14.5 | (2,-1,-1) |
| 62.89 | 1.4778 | 22.5 | (3,1,-3) |
| 63.50 | 1.4650 | 14.2 | (3,0,-2) |
| 66.06 | 1.4143 | 22.3 | (4,2,-3) |
| 69.74 | 1.3484 | 3.8 | (4,3,-4) |
| 73.77 | 1.2845 | 8.2 | (2,-2,0) |
| 74.71 | 1.2706 | 3.7 | (4,4,-4) |
| 74.80 | 1.2692 | 7.6 | (4,1,-3) |
| 79.75 | 1.2025 | 2.8 | (2,-1,-2) |
| 84.52 | 1.1464 | 9.6 | (4,0,-2) |
| 85.07 | 1.1404 | 3.2 | (3,0,-3) |
| 86.94 | 1.1206 | 19.0 | (3,-1,-2) |
Energy Properties
Formation Energy/atom
-0.48028
eV/atom
Energy/atom
-6.95839
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9584
eV/atom
Volume/atom
11.18
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
0.0088
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000130
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.6321
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.264%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4055
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.829
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9220
Reference Citation
The crystal structure and related material properties of SmNi2B2C were obtained from the Materials Project database (MP-ID: mp-9220, 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_SmNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69459577
_cell_length_b 5.69459577
_cell_length_c 5.69459577
_cell_angle_alpha 142.79605793
_cell_angle_beta 142.79605793
_cell_angle_gamma 53.63147486
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNi2B2C
_chemical_formula_sum 'Sm1 Ni2 B2 C1'
_cell_volume 67.08072488
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1.0
B B3 1 0.35282800 0.35282800 0.00000000 1.0
B B4 1 0.64717200 0.64717200 0.00000000 1.0
C C5 1 0.50000000 0.50000000 0.00000000 1.0
