Nb3Si
传统材料 TRAMP-ID: mp-1004 · Space group: Pm-3m (#221)
Basic Information
Formula
Nb3Si
MP-ID
mp-1004
Elements
2
Sites
4
Density
7.4799
g/cm³
Volume
68.11
ų
Cell a
4.0839
Å
Cell b
4.0839
Å
Cell c
4.0839
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.76 | 4.0839 | 14.4 | (1,0,0) |
| 30.97 | 2.8877 | 12.0 | (1,1,0) |
| 38.17 | 2.3578 | 100.0 | (1,1,1) |
| 44.36 | 2.0419 | 48.4 | (2,0,0) |
| 49.94 | 1.8264 | 6.2 | (2,1,0) |
| 55.08 | 1.6672 | 4.6 | (2,1,1) |
| 64.54 | 1.4439 | 30.8 | (2,2,0) |
| 68.99 | 1.3613 | 2.8 | (2,2,1) |
| 73.30 | 1.2914 | 1.9 | (3,1,0) |
| 77.52 | 1.2313 | 35.8 | (3,1,1) |
| 81.68 | 1.1789 | 10.4 | (2,2,2) |
| 85.79 | 1.1327 | 1.2 | (3,2,0) |
| 89.87 | 1.0915 | 2.2 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.26257
eV/atom
Energy/atom
-21.00657
eV/atom
Energy above Hull
0.2196
eV/atom
Uncorrected Energy
-9.1656
eV/atom
Volume/atom
17.03
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
0.0046
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.785
Family
Binary Alloy
Matrix Element
Nb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1004
Reference Citation
The crystal structure and related material properties of Nb3Si were obtained from the Materials Project database (MP-ID: mp-1004, 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_Nb3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08386900
_cell_length_b 4.08386900
_cell_length_c 4.08386900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Si
_chemical_formula_sum 'Nb3 Si1'
_cell_volume 68.11071005
_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
Nb Nb0 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb2 1 0.50000000 0.00000000 0.50000000 1.0
Si Si3 1 0.00000000 0.00000000 0.00000000 1.0
