NbSe2
Traditional Materials TRAMP-ID: mp-672271 · Space group: P-6m2 (#187)
Basic Information
Formula
NbSe2
MP-ID
mp-672271
Elements
2
Sites
12
Density
5.5610
g/cm³
Volume
299.59
ų
Cell a
3.4377
Å
Cell b
3.4377
Å
Cell c
29.2735
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 3.02 | 29.2735 | 8.0 | (0,0,0,1) |
| 6.04 | 14.6368 | 4.5 | (0,0,0,2) |
| 9.06 | 9.7578 | 2.5 | (0,0,0,3) |
| 12.09 | 7.3184 | 100.0 | (0,0,0,4) |
| 15.13 | 5.8547 | 5.8 | (0,0,0,5) |
| 18.18 | 4.8789 | 1.4 | (0,0,0,6) |
| 24.32 | 3.6592 | 4.3 | (0,0,0,8) |
| 27.42 | 3.2526 | 3.7 | (0,0,0,9) |
| 30.02 | 2.9771 | 5.1 | (1,0,-1,0) |
| 30.02 | 2.9771 | 2.6 | (1,-1,0,0) |
| 30.17 | 2.9618 | 68.5 | (1,0,-1,1) |
| 30.54 | 2.9274 | 3.7 | (0,0,0,10) |
| 31.42 | 2.8475 | 41.7 | (1,0,-1,3) |
| 32.47 | 2.7577 | 8.7 | (1,0,-1,4) |
| 33.68 | 2.6612 | 3.5 | (0,0,0,11) |
| 33.78 | 2.6537 | 38.6 | (1,0,-1,5) |
| 33.78 | 2.6537 | 19.3 | (1,-1,0,5) |
| 35.32 | 2.5413 | 55.3 | (1,0,-1,6) |
| 36.84 | 2.4395 | 7.6 | (0,0,0,12) |
| 39.00 | 2.3093 | 48.3 | (1,0,-1,8) |
| 41.10 | 2.1961 | 7.4 | (1,0,-1,9) |
| 43.35 | 2.0873 | 8.4 | (1,0,-1,10) |
| 45.73 | 1.9841 | 39.3 | (1,0,-1,11) |
| 48.23 | 1.8869 | 36.1 | (1,0,-1,12) |
Energy Properties
Formation Energy/atom
-0.61206
eV/atom
Energy/atom
-18.39779
eV/atom
Energy above Hull
0.3714
eV/atom
Uncorrected Energy
-6.1677
eV/atom
Volume/atom
24.97
ų
c/a Ratio
8.5156
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2215
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000740
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
Se · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-672271
Reference Citation
The crystal structure and related material properties of NbSe2 were obtained from the Materials Project database (MP-ID: mp-672271, 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_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43764980
_cell_length_b 3.43764980
_cell_length_c 29.27351900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999618
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb4 Se8'
_cell_volume 299.59105734
_cell_formula_units_Z 4
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 0.33333300 0.66666700 0.00000000 1.0
Nb Nb1 1 0.33333300 0.66666700 0.25444300 1.0
Nb Nb2 1 0.66666700 0.33333300 0.50000000 1.0
Nb Nb3 1 0.33333300 0.66666700 0.74555700 1.0
Se Se4 1 0.33333300 0.66666700 0.08245400 1.0
Se Se5 1 0.00000000 0.00000000 0.44179800 1.0
Se Se6 1 0.00000000 0.00000000 0.80375500 1.0
Se Se7 1 0.66666700 0.33333300 0.31276100 1.0
Se Se8 1 0.00000000 0.00000000 0.55820200 1.0
Se Se9 1 0.00000000 0.00000000 0.19624500 1.0
Se Se10 1 0.33333300 0.66666700 0.91754600 1.0
Se Se11 1 0.66666700 0.33333300 0.68723900 1.0
