Basic Information
Formula
Nb5Te4
MP-ID
mp-30797
Elements
2
Sites
9
Density
8.0639
g/cm³
Volume
200.76
ų
Cell a
3.7025
Å
Cell b
7.5927
Å
Cell c
7.5927
Å
α Angle
86.59
°
β Angle
75.89
°
γ Angle
75.89
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
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 |
|---|---|---|---|
| 12.02 | 7.3636 | 19.1 | (0,1,0) |
| 17.03 | 5.2068 | 4.2 | (0,1,1) |
| 24.17 | 3.6818 | 20.4 | (0,2,0) |
| 25.53 | 3.4886 | 2.0 | (1,0,0) |
| 27.08 | 3.2931 | 3.7 | (0,2,1) |
| 27.08 | 3.2931 | 2.6 | (0,1,-2) |
| 30.85 | 2.8982 | 64.6 | (1,0,-1) |
| 35.45 | 2.5324 | 100.0 | (1,-1,-1) |
| 36.61 | 2.4545 | 20.9 | (0,3,0) |
| 38.67 | 2.3286 | 61.5 | (0,3,1) |
| 39.57 | 2.2773 | 9.4 | (1,-2,0) |
| 39.57 | 2.2773 | 9.4 | (1,0,-2) |
| 43.37 | 2.0865 | 28.5 | (1,-1,-2) |
| 43.37 | 2.0865 | 28.6 | (1,3,-1) |
| 44.36 | 2.0423 | 5.6 | (0,3,2) |
| 44.36 | 2.0423 | 1.5 | (0,2,-3) |
| 49.22 | 1.8513 | 22.7 | (2,1,1) |
| 50.26 | 1.8153 | 14.8 | (1,0,-3) |
| 51.15 | 1.7859 | 3.4 | (0,4,1) |
| 51.15 | 1.7859 | 9.4 | (0,4,-1) |
| 53.46 | 1.7141 | 6.8 | (1,-1,-3) |
| 55.56 | 1.6540 | 4.1 | (2,1,-1) |
| 55.84 | 1.6466 | 12.4 | (0,4,2) |
| 57.07 | 1.6138 | 1.3 | (2,3,2) |
Energy Properties
Formation Energy/atom
-0.54913
eV/atom
Energy/atom
-7.55799
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.4706
eV/atom
Volume/atom
22.31
ų
c/a Ratio
2.0507
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
89.583
GPa
GVRH
43.695
GPa
Young's Modulus E
112.753
GPa
Poisson Ratio ν
0.290
Pugh Ratio K/G
2.050
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.791
Lame λ
60.453
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.731
Family
Binary Alloy
Matrix Element
Nb · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30797
Reference Citation
The crystal structure and related material properties of Nb5Te4 were obtained from the Materials Project database (MP-ID: mp-30797, 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_Nb5Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70252187
_cell_length_b 7.59273270
_cell_length_c 7.59273190
_cell_angle_alpha 86.59185255
_cell_angle_beta 75.88788316
_cell_angle_gamma 75.88788331
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Te4
_chemical_formula_sum 'Nb5 Te4'
_cell_volume 200.75968476
_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
Nb Nb1 1 0.31165260 0.06983147 0.30686232 1.0
Nb Nb2 1 0.61851492 0.69313768 0.06983147 1.0
Nb Nb3 1 0.38148508 0.30686232 0.93016853 1.0
Nb Nb4 1 0.68834740 0.93016853 0.69313768 1.0
Te Te5 1 0.06181651 0.22264209 0.65372689 1.0
Te Te6 1 0.71554340 0.34627311 0.22264209 1.0
Te Te7 1 0.28445660 0.65372689 0.77735791 1.0
Te Te8 1 0.93818349 0.77735791 0.34627311 1.0
