Basic Information
Formula
NbCuTe2
MP-ID
mp-31510
Elements
3
Sites
8
Density
7.5039
g/cm³
Volume
182.19
ų
Cell a
3.8409
Å
Cell b
6.7969
Å
Cell c
7.3276
Å
α Angle
72.25
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 12.68 | 6.9788 | 12.9 | (0,0,1) |
| 15.58 | 5.6888 | 8.1 | (0,1,1) |
| 25.53 | 3.4894 | 10.9 | (0,0,2) |
| 26.49 | 3.3649 | 3.0 | (1,0,1) |
| 26.59 | 3.3521 | 18.9 | (0,2,1) |
| 26.99 | 3.3032 | 31.8 | (1,1,0) |
| 27.56 | 3.2367 | 45.9 | (0,2,0) |
| 28.03 | 3.1833 | 52.5 | (1,1,1) |
| 31.45 | 2.8444 | 32.3 | (0,2,2) |
| 31.72 | 2.8208 | 100.0 | (1,1,-1) |
| 32.66 | 2.7422 | 2.3 | (0,1,-2) |
| 34.36 | 2.6101 | 4.2 | (1,1,2) |
| 34.73 | 2.5827 | 43.3 | (1,0,2) |
| 35.55 | 2.5255 | 18.7 | (1,2,1) |
| 36.86 | 2.4386 | 30.0 | (0,1,3) |
| 38.71 | 2.3263 | 3.9 | (0,0,3) |
| 39.42 | 2.2858 | 29.0 | (1,2,2) |
| 39.79 | 2.2656 | 10.3 | (0,3,1) |
| 40.26 | 2.2402 | 5.8 | (0,2,3) |
| 40.42 | 2.2318 | 21.6 | (1,1,-2) |
| 41.46 | 2.1782 | 16.3 | (1,2,-1) |
| 41.87 | 2.1578 | 1.5 | (0,3,0) |
| 41.98 | 2.1520 | 5.3 | (0,3,2) |
| 43.55 | 2.0781 | 32.5 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.53347
eV/atom
Energy/atom
-5.65525
eV/atom
Energy above Hull
0.0254
eV/atom
Uncorrected Energy
-5.4442
eV/atom
Volume/atom
22.77
ų
c/a Ratio
1.9078
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
65.953
GPa
GVRH
37.452
GPa
Young's Modulus E
94.473
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.761
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.446
Lame λ
40.985
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.492
Family
Te-rich Multi-Component
Matrix Element
Te · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31510
Reference Citation
The crystal structure and related material properties of NbCuTe2 were obtained from the Materials Project database (MP-ID: mp-31510, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_NbCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84085500
_cell_length_b 6.79691700
_cell_length_c 7.32761011
_cell_angle_alpha 72.25020294
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCuTe2
_chemical_formula_sum 'Nb2 Cu2 Te4'
_cell_volume 182.18817915
_cell_formula_units_Z 2
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 0.75000000 0.17451400 0.00562100 1.0
Nb Nb1 1 0.25000000 0.82548600 0.99437900 1.0
Cu Cu2 1 0.75000000 0.39222400 0.59105500 1.0
Cu Cu3 1 0.25000000 0.60777600 0.40894500 1.0
Te Te4 1 0.25000000 0.00998800 0.28771700 1.0
Te Te5 1 0.25000000 0.49507900 0.79386000 1.0
Te Te6 1 0.75000000 0.99001200 0.71228300 1.0
Te Te7 1 0.75000000 0.50492100 0.20614000 1.0
