Basic Information
Formula
SmB2
MP-ID
mp-10141
Elements
2
Sites
3
Density
7.3594
g/cm³
Volume
38.81
ų
Cell a
3.3341
Å
Cell b
3.3341
Å
Cell c
4.0308
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.05 | 4.0308 | 47.4 | (0,0,0,1) |
| 30.97 | 2.8875 | 71.4 | (1,0,-1,0) |
| 38.35 | 2.3473 | 100.0 | (1,0,-1,1) |
| 44.98 | 2.0154 | 11.5 | (0,0,0,2) |
| 55.09 | 1.6671 | 12.5 | (2,-1,-1,0) |
| 55.09 | 1.6671 | 6.3 | (1,1,-2,0) |
| 55.61 | 1.6526 | 28.2 | (1,0,-1,2) |
| 60.06 | 1.5405 | 13.6 | (2,-1,-1,1) |
| 60.06 | 1.5405 | 6.8 | (1,1,-2,1) |
| 64.55 | 1.4437 | 3.0 | (2,-2,0,0) |
| 64.55 | 1.4437 | 6.0 | (2,0,-2,0) |
| 69.11 | 1.3592 | 5.8 | (2,-2,0,1) |
| 69.11 | 1.3592 | 11.6 | (2,0,-2,1) |
| 70.03 | 1.3436 | 2.1 | (0,0,0,3) |
| 73.76 | 1.2846 | 10.5 | (2,-1,-1,2) |
| 73.76 | 1.2846 | 5.2 | (1,1,-2,2) |
| 78.52 | 1.2182 | 12.2 | (1,0,-1,3) |
| 82.12 | 1.1737 | 3.1 | (2,-2,0,2) |
| 82.12 | 1.1737 | 6.1 | (2,0,-2,2) |
| 89.88 | 1.0914 | 2.5 | (3,-2,-1,0) |
| 89.88 | 1.0914 | 2.5 | (3,-1,-2,0) |
| 89.88 | 1.0914 | 2.5 | (2,1,-3,0) |
Energy Properties
Formation Energy/atom
-0.45281
eV/atom
Energy/atom
-15.26136
eV/atom
Energy above Hull
0.1278
eV/atom
Uncorrected Energy
-6.4157
eV/atom
Volume/atom
12.94
ų
c/a Ratio
1.2089
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
KVRH
140.817
GPa
GVRH
106.770
GPa
Young's Modulus E
255.688
GPa
Poisson Ratio ν
0.197
Pugh Ratio K/G
1.319
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.408
Lame λ
69.637
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.537
Family
Binary Alloy
Matrix Element
B · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10141
Reference Citation
The crystal structure and related material properties of SmB2 were obtained from the Materials Project database (MP-ID: mp-10141, 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_SmB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33414452
_cell_length_b 3.33414452
_cell_length_c 4.03079000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001024
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmB2
_chemical_formula_sum 'Sm1 B2'
_cell_volume 38.80517082
_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
B B1 1 0.66666700 0.33333300 0.50000000 1.0
B B2 1 0.33333300 0.66666700 0.50000000 1.0
