Navigation

HEAS Data Platform · Materials Science Database

NbSe2

传统材料 TRA

MP-ID: mp-1102559 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
NbSe2
MP-ID
mp-1102559
Elements
2
Sites
12
Density
5.9396
g/cm³
Volume
280.50
ų
Cell a
3.5158
Å
Cell b
3.5158
Å
Cell c
26.2036
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 24)
2θd (Å)Ihkl
13.52 6.5509 74.1 (0,0,0,4)
27.23 3.2754 6.4 (0,0,0,8)
29.33 3.0447 1.0 (1,0,-1,0)
29.54 3.0244 3.6 (1,-1,0,1)
29.54 3.0244 7.1 (1,0,-1,1)
31.11 2.8751 53.7 (1,0,-1,3)
32.43 2.7611 56.9 (1,0,-1,4)
34.05 2.6327 14.9 (1,-1,0,5)
34.05 2.6327 29.7 (1,0,-1,5)
38.10 2.3621 6.0 (1,0,-1,7)
40.45 2.2301 100.0 (1,0,-1,8)
41.35 2.1836 5.4 (0,0,0,12)
42.98 2.1043 3.3 (1,0,-1,9)
48.52 1.8762 4.7 (1,-1,0,11)
48.52 1.8762 9.5 (1,0,-1,11)
51.50 1.7745 13.4 (1,0,-1,12)
52.02 1.7579 33.4 (2,-1,-1,0)
52.02 1.7579 16.7 (1,1,-2,0)
54.01 1.6978 11.9 (2,-1,-1,4)
54.60 1.6807 11.9 (1,0,-1,13)
56.16 1.6377 13.2 (0,0,0,16)
59.70 1.5489 2.8 (2,-1,-1,8)
59.70 1.5489 1.4 (1,1,-2,8)
61.17 1.5152 1.6 (1,0,-1,15)
Get direct link

Energy Properties

Formation Energy/atom
-0.95932
eV/atom
Energy/atom
-18.74505
eV/atom
Energy above Hull
0.0241
eV/atom
Uncorrected Energy
-18.7451
eV/atom
Volume/atom
23.37
ų
c/a Ratio
7.4532

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.3558
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.008400
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.687
Family
Binary Alloy
Matrix Element
Se · 0.667

Related Tasks

Related computation task IDs (5)
aaadnacc aaadtflh aaaekyxm aaaeudbe aaafwzcx

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102559
Reference Citation

The crystal structure and related material properties of NbSe2 were obtained from the Materials Project database (MP-ID: mp-1102559, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51574606
_cell_length_b   3.51574606
_cell_length_c   26.20355334
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSe2
_chemical_formula_sum   'Nb4 Se8'
_cell_volume   280.49543024
_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  0.00000000  -0.00000000  0.50000000  1.0
  Nb  Nb1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Nb  Nb2  1  -0.00000000  -0.00000000  0.25000000  1.0
  Nb  Nb3  1  0.00000000  0.00000000  0.75000000  1.0
  Se  Se4  1  0.33333300  0.66666700  0.43719312  1.0
  Se  Se5  1  0.66666700  0.33333300  0.56280688  1.0
  Se  Se6  1  0.66666700  0.33333300  0.93719312  1.0
  Se  Se7  1  0.33333300  0.66666700  0.06280688  1.0
  Se  Se8  1  0.66666700  0.33333300  0.31349387  1.0
  Se  Se9  1  0.33333300  0.66666700  0.68650613  1.0
  Se  Se10  1  0.33333300  0.66666700  0.81349387  1.0
  Se  Se11  1  0.66666700  0.33333300  0.18650613  1.0
Get direct link