NbSe2

传统材料 TRA

MP-ID: mp-643063 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

NbSe2

MP-ID

mp-643063

Elements

Sites

Density

5.9126

g/cm³

Volume

281.77

Å³

Cell a

3.5111

Cell b

3.5105

Cell c

26.3985

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.42	6.5996	100.0	(0,0,0,4)
27.02	3.2998	8.4	(0,0,0,8)
29.38	3.0405	6.0	(1,0,-1,0)
29.38	3.0400	3.1	(0,1,-1,0)
29.57	3.0206	7.0	(1,0,-1,1)
29.58	3.0201	3.4	(0,1,-1,1)
31.12	2.8738	28.0	(1,0,-1,3)
31.12	2.8738	28.0	(1,-1,0,3)
31.13	2.8734	27.9	(0,1,-1,3)
32.42	2.7616	19.8	(1,0,-1,4)
32.43	2.7612	9.9	(0,1,-1,4)
34.03	2.6348	33.9	(1,0,-1,5)
34.03	2.6345	17.3	(0,1,-1,5)
35.90	2.5014	17.0	(1,0,-1,6)
35.90	2.5014	17.0	(1,-1,0,6)
35.91	2.5011	17.3	(0,1,-1,6)
38.01	2.3670	23.2	(1,0,-1,7)
38.02	2.3668	11.3	(0,1,-1,7)
40.34	2.2360	13.2	(1,0,-1,8)
40.34	2.2360	13.2	(1,-1,0,8)
40.34	2.2358	13.0	(0,1,-1,8)
41.03	2.1999	6.5	(0,0,0,12)
42.84	2.1110	13.1	(1,0,-1,9)
42.84	2.1110	13.1	(1,-1,0,9)

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Energy Properties

Formation Energy/atom

-0.95815

eV/atom

Energy/atom

-18.74388

eV/atom

Energy above Hull

0.0253

eV/atom

Uncorrected Energy

-18.7439

eV/atom

Volume/atom

23.48

Å³

c/a Ratio

7.5186

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3136

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.008210

μB/Å³

Elastic Properties

K_VRH

21.889

GPa

G_VRH

15.092

GPa

Young's Modulus E

36.815

GPa

Poisson Ratio ν

0.220

Pugh Ratio K/G

1.450

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

20.044

Lame λ

11.828

GPa

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

Score

0.686

Family

Binary Alloy

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (5)

aaadmxhr aaadrjjp aaaektdz aaaeuejw aaafxfvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643063

Reference Citation

The crystal structure and related material properties of NbSe2 were obtained from the Materials Project database (MP-ID: mp-643063, 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   3.51110718
_cell_length_b   3.51052013
_cell_length_c   26.39847365
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00552182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSe2
_chemical_formula_sum   'Nb4 Se8'
_cell_volume   281.77394689
_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  0.99914529  0.99829058  0.50000000  1.0
  Nb  Nb1  1  0.33319393  0.66638786  0.00000000  1.0
  Nb  Nb2  1  0.00036551  0.00073102  0.74720613  1.0
  Nb  Nb3  1  0.00036551  0.00073102  0.25279387  1.0
  Se  Se4  1  0.99971088  0.99942176  0.93684044  1.0
  Se  Se5  1  0.99971088  0.99942176  0.06315956  1.0
  Se  Se6  1  0.33413945  0.66827989  0.68477707  1.0
  Se  Se7  1  0.33413945  0.66827989  0.31522293  1.0
  Se  Se8  1  0.66722781  0.33445761  0.80982238  1.0
  Se  Se9  1  0.66722781  0.33445761  0.19017762  1.0
  Se  Se10  1  0.66573574  0.33147149  0.56306090  1.0
  Se  Se11  1  0.66573574  0.33147149  0.43693910  1.0

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