Basic Information
Formula
Nb5Si3B
MP-ID
mp-1106165
Elements
3
Sites
18
Density
6.9171
g/cm³
Volume
268.68
ų
Cell a
7.6533
Å
Cell b
7.6533
Å
Cell c
5.2967
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
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 |
|---|---|---|---|
| 23.24 | 3.8267 | 9.6 | (2,-1,-1,0) |
| 26.90 | 3.3140 | 24.1 | (2,0,-2,0) |
| 28.78 | 3.1018 | 36.5 | (2,-1,-1,1) |
| 33.85 | 2.6483 | 7.4 | (0,0,0,2) |
| 35.85 | 2.5051 | 30.9 | (3,-1,-2,0) |
| 35.85 | 2.5051 | 15.4 | (2,1,-3,0) |
| 36.54 | 2.4593 | 33.7 | (1,0,-1,2) |
| 39.80 | 2.2646 | 100.0 | (3,-1,-2,1) |
| 40.84 | 2.2093 | 46.6 | (3,0,-3,0) |
| 41.47 | 2.1777 | 88.8 | (2,-1,-1,2) |
| 43.76 | 2.0689 | 1.1 | (2,0,-2,2) |
| 47.52 | 1.9133 | 1.8 | (4,-2,-2,0) |
| 52.71 | 1.7367 | 2.4 | (4,-1,-3,1) |
| 54.06 | 1.6965 | 1.7 | (3,0,-3,2) |
| 55.45 | 1.6570 | 1.9 | (4,-4,0,0) |
| 55.45 | 1.6570 | 3.8 | (4,0,-4,0) |
| 57.49 | 1.6032 | 5.1 | (2,-1,-1,3) |
| 59.61 | 1.5509 | 16.2 | (4,-2,-2,2) |
| 59.61 | 1.5509 | 8.1 | (2,2,-4,2) |
| 60.93 | 1.5206 | 3.2 | (5,-2,-3,0) |
| 60.93 | 1.5206 | 1.6 | (3,2,-5,0) |
| 61.39 | 1.5101 | 10.4 | (4,-1,-3,2) |
| 63.67 | 1.4615 | 10.4 | (5,-2,-3,1) |
| 63.67 | 1.4615 | 5.2 | (3,2,-5,1) |
Energy Properties
Formation Energy/atom
-0.71840
eV/atom
Energy/atom
-18.20040
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.2004
eV/atom
Volume/atom
14.93
ų
c/a Ratio
0.6921
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
Nb · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.444
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.728
Family
Interstitial Alloy
Matrix Element
Nb · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106165
Reference Citation
The crystal structure and related material properties of Nb5Si3B were obtained from the Materials Project database (MP-ID: mp-1106165, 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_Nb5Si3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65332748
_cell_length_b 7.65332748
_cell_length_c 5.29665890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000885
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Si3B
_chemical_formula_sum 'Nb10 Si6 B2'
_cell_volume 268.67867183
_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
Nb Nb0 1 0.66666700 0.33333300 0.50000000 1.0
Nb Nb1 1 0.33333300 0.66666700 0.50000000 1.0
Nb Nb2 1 0.33333300 0.66666700 -0.00000000 1.0
Nb Nb3 1 0.66666700 0.33333300 -0.00000000 1.0
Nb Nb4 1 0.75268907 0.75268907 0.25000000 1.0
Nb Nb5 1 0.24731093 1.00000000 0.25000000 1.0
Nb Nb6 1 1.00000000 0.24731093 0.25000000 1.0
Nb Nb7 1 0.24731093 0.24731093 0.75000000 1.0
Nb Nb8 1 0.75268907 0.00000000 0.75000000 1.0
Nb Nb9 1 0.00000000 0.75268907 0.75000000 1.0
Si Si10 1 0.40181509 0.40181509 0.25000000 1.0
Si Si11 1 0.59818491 0.00000000 0.25000000 1.0
Si Si12 1 0.00000000 0.59818491 0.25000000 1.0
Si Si13 1 0.59818491 0.59818491 0.75000000 1.0
Si Si14 1 0.40181509 1.00000000 0.75000000 1.0
Si Si15 1 1.00000000 0.40181509 0.75000000 1.0
B B16 1 -0.00000000 -0.00000000 0.50000000 1.0
B B17 1 -0.00000000 -0.00000000 -0.00000000 1.0
