NbTe2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1018150 · Space group: P-3m1 (#164)
Basic Information
Formula
NbTe2
MP-ID
mp-1018150
Elements
2
Sites
3
Density
6.7451
g/cm³
Volume
85.70
ų
Cell a
3.7211
Å
Cell b
3.7199
Å
Cell c
7.1483
Å
α Angle
90.00
°
β Angle
89.97
°
γ Angle
119.99
°
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.38 | 7.1483 | 70.0 | (0,0,0,1) |
| 24.91 | 3.5741 | 38.6 | (0,0,0,2) |
| 27.69 | 3.2218 | 2.0 | (1,-1,0,0) |
| 30.42 | 2.9387 | 13.5 | (1,0,-1,1) |
| 30.43 | 2.9376 | 99.8 | (1,-1,0,1) |
| 30.43 | 2.9376 | 99.8 | (0,1,-1,1) |
| 30.43 | 2.9374 | 100.0 | (1,0,-1,-1) |
| 30.44 | 2.9370 | 26.7 | (1,-1,0,-1) |
| 37.57 | 2.3942 | 30.4 | (1,0,-1,2) |
| 37.58 | 2.3934 | 49.3 | (1,-1,0,2) |
| 37.59 | 2.3928 | 24.5 | (1,0,-1,-2) |
| 37.59 | 2.3927 | 61.1 | (1,-1,0,-2) |
| 37.75 | 2.3828 | 7.6 | (0,0,0,3) |
| 47.44 | 1.9165 | 26.2 | (1,0,-1,3) |
| 47.45 | 1.9160 | 4.9 | (1,-1,0,3) |
| 47.45 | 1.9160 | 4.9 | (0,1,-1,3) |
| 47.46 | 1.9155 | 52.1 | (1,-1,0,-3) |
| 47.47 | 1.9155 | 4.9 | (1,0,-1,-3) |
| 48.96 | 1.8605 | 62.7 | (2,-1,-1,0) |
| 48.97 | 1.8599 | 31.3 | (1,-2,1,0) |
| 50.70 | 1.8008 | 1.9 | (2,-1,-1,1) |
| 50.70 | 1.8008 | 1.9 | (1,1,-2,1) |
| 50.71 | 1.8003 | 1.8 | (2,-1,-1,-1) |
| 50.71 | 1.8003 | 1.8 | (1,1,-2,-1) |
Energy Properties
Formation Energy/atom
-0.71376
eV/atom
Energy/atom
-6.17640
eV/atom
Energy above Hull
0.0287
eV/atom
Uncorrected Energy
-25.6959
eV/atom
Volume/atom
28.57
ų
c/a Ratio
1.9210
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2959
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.003450
μB/ų
Elastic Properties
KVRH
21.331
GPa
GVRH
15.431
GPa
Young's Modulus E
37.299
GPa
Poisson Ratio ν
0.209
Pugh Ratio K/G
1.382
Vickers Hardness Est.
3.788
GPa
Ductility
Ductile
Anisotropy
5.812
Lame λ
11.044
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 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
0.683
Family
Binary Alloy
Matrix Element
Te · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.8120
Homogeneous Poisson ν
0.2090
Debye Temperature
252.8
K
Sound Velocity
1,671.3
m/s
Homogeneity
0.2090
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018150
Reference Citation
The crystal structure and related material properties of NbTe2 were obtained from the Materials Project database (MP-ID: mp-1018150, 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_NbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72106276
_cell_length_b 3.71986540
_cell_length_c 7.14826647
_cell_angle_alpha 90.00000329
_cell_angle_beta 89.97134383
_cell_angle_gamma 119.98936402
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTe2
_chemical_formula_sum 'Nb1 Te2'
_cell_volume 85.69826880
_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
Te Te1 1 0.66702678 0.33351489 0.74563223 1.0
Te Te2 1 0.33297322 0.66648511 0.25436777 1.0
