Basic Information
Formula
NbTe
MP-ID
mp-982779
Elements
2
Sites
2
Density
8.3467
g/cm³
Volume
43.87
ų
Cell a
3.7030
Å
Cell b
3.7030
Å
Cell c
3.6942
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.09 | 3.6942 | 1.1 | (0,0,0,1) |
| 27.82 | 3.2069 | 12.6 | (1,-1,0,0) |
| 27.82 | 3.2069 | 25.2 | (1,0,-1,0) |
| 37.12 | 2.4217 | 100.0 | (1,0,-1,1) |
| 49.21 | 1.8515 | 19.5 | (2,-1,-1,0) |
| 49.21 | 1.8515 | 9.8 | (1,1,-2,0) |
| 49.34 | 1.8471 | 9.7 | (0,0,0,2) |
| 57.47 | 1.6034 | 4.8 | (2,0,-2,0) |
| 57.59 | 1.6006 | 9.6 | (1,0,-1,2) |
| 63.22 | 1.4709 | 6.8 | (2,-2,0,1) |
| 63.22 | 1.4709 | 13.7 | (2,0,-2,1) |
| 72.25 | 1.3077 | 12.1 | (2,-1,-1,2) |
| 72.25 | 1.3077 | 6.1 | (1,1,-2,2) |
| 78.99 | 1.2121 | 1.2 | (3,-2,-1,0) |
| 78.99 | 1.2121 | 1.2 | (3,-1,-2,0) |
| 78.99 | 1.2121 | 1.2 | (2,1,-3,0) |
| 79.09 | 1.2109 | 3.7 | (2,0,-2,2) |
| 84.04 | 1.1517 | 12.3 | (3,-1,-2,1) |
| 84.04 | 1.1517 | 6.1 | (2,1,-3,1) |
| 84.23 | 1.1496 | 9.1 | (1,0,-1,3) |
Energy Properties
Formation Energy/atom
-0.34644
eV/atom
Energy/atom
-6.96875
eV/atom
Energy above Hull
0.2700
eV/atom
Uncorrected Energy
-6.7577
eV/atom
Volume/atom
21.93
ų
c/a Ratio
0.9976
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
KVRH
118.463
GPa
GVRH
64.213
GPa
Young's Modulus E
163.159
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.845
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.617
Lame λ
75.654
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.529
Family
Binary Alloy
Matrix Element
Nb · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982779
Reference Citation
The crystal structure and related material properties of NbTe were obtained from the Materials Project database (MP-ID: mp-982779, 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_NbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70297439
_cell_length_b 3.70297439
_cell_length_c 3.69421100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000691
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTe
_chemical_formula_sum 'Nb1 Te1'
_cell_volume 43.86859393
_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 0.50000000 1.0
Te Te1 1 0.66666700 0.33333300 0.00000000 1.0
