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NbSe2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10228 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula
NbSe2
MP-ID
mp-10228
Elements
2
Sites
3
Density
5.9513
g/cm³
Volume
69.99
ų
Cell a
3.5183
Å
Cell b
3.5183
Å
Cell c
6.5286
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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
13.56 6.5286 64.8 (0,0,0,1)
27.32 3.2643 5.6 (0,0,0,2)
32.43 2.7610 100.0 (1,-1,0,1)
32.43 2.7610 50.0 (1,0,-1,1)
40.50 2.2274 58.1 (1,-1,0,2)
40.50 2.2274 29.0 (1,0,-1,2)
41.49 2.1762 4.6 (0,0,0,3)
51.61 1.7709 12.7 (1,-1,0,3)
51.61 1.7709 25.4 (1,0,-1,3)
51.98 1.7591 14.6 (1,-2,1,0)
51.98 1.7591 29.3 (2,-1,-1,0)
53.98 1.6986 3.5 (1,-2,1,1)
53.98 1.6986 7.0 (2,-1,-1,1)
56.37 1.6322 11.4 (0,0,0,4)
59.71 1.5486 1.2 (1,-2,1,2)
59.71 1.5486 1.2 (2,-1,-1,2)
59.71 1.5486 1.2 (1,1,-2,2)
62.61 1.4836 7.2 (2,-2,0,1)
62.61 1.4836 7.2 (0,2,-2,1)
62.61 1.4836 7.2 (2,0,-2,1)
67.89 1.3805 6.1 (2,-2,0,2)
67.89 1.3805 6.1 (0,2,-2,2)
67.89 1.3805 6.1 (2,0,-2,2)
68.60 1.3681 2.0 (1,-2,1,3)
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Energy Properties

Formation Energy/atom
-0.93177
eV/atom
Energy/atom
-18.71750
eV/atom
Energy above Hull
0.0517
eV/atom
Uncorrected Energy
-18.7175
eV/atom
Volume/atom
23.33
ų
c/a Ratio
1.8556

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
18.487
GPa
GVRH
14.958
GPa
Young's Modulus E
35.342
GPa
Poisson Ratio ν
0.181
Pugh Ratio K/G
1.236
Vickers Hardness Est.
4.598
GPa
Ductility
Ductile
Anisotropy
22.791
Lame λ
8.515
GPa

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
0.668
Family
Binary Alloy
Matrix Element
Se · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
22.7910
Homogeneous Poisson ν
0.1810
Debye Temperature
253.4
K
Sound Velocity
1,746.8
m/s
Homogeneity
0.1810

Related Tasks

Related computation task IDs (5)
aaadmlso aaadrljg aaaekwon aaaeuwpa aaafjigg

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10228
Reference Citation

The crystal structure and related material properties of NbSe2 were obtained from the Materials Project database (MP-ID: mp-10228, 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   3.51827196
_cell_length_b   3.51827279
_cell_length_c   6.52863037
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSe2
_chemical_formula_sum   'Nb1 Se2'
_cell_volume   69.98606492
_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  -0.00000000  -0.00000000  1.0
  Se  Se1  1  0.66666700  0.33333300  0.74783933  1.0
  Se  Se2  1  0.33333300  0.66666700  0.25216067  1.0
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