NbTe4
传统材料 TRAMP-ID: mp-650328 · Space group: P4/ncc (#130)
Basic Information
Formula
NbTe4
MP-ID
mp-650328
Elements
2
Sites
60
Density
6.6805
g/cm³
Volume
1,799.53
ų
Cell a
9.2773
Å
Cell b
9.2773
Å
Cell c
20.9083
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 13.50 | 6.5600 | 35.3 | (1,1,0) |
| 19.13 | 4.6386 | 1.2 | (2,0,0) |
| 25.56 | 3.4847 | 30.6 | (0,0,6) |
| 27.19 | 3.2800 | 3.2 | (2,2,0) |
| 30.14 | 2.9654 | 1.5 | (3,0,2) |
| 32.13 | 2.7861 | 20.4 | (2,0,6) |
| 33.13 | 2.7039 | 100.0 | (3,1,3) |
| 33.67 | 2.6615 | 1.6 | (3,0,4) |
| 37.66 | 2.3884 | 21.3 | (2,2,6) |
| 38.83 | 2.3193 | 2.5 | (4,0,0) |
| 40.18 | 2.2443 | 11.7 | (3,1,6) |
| 40.81 | 2.2114 | 1.7 | (2,1,8) |
| 41.29 | 2.1867 | 1.7 | (3,3,0) |
| 43.63 | 2.0745 | 20.2 | (4,2,0) |
| 45.63 | 1.9883 | 6.0 | (4,2,3) |
| 50.08 | 1.8213 | 30.4 | (3,1,9) |
| 50.14 | 1.8194 | 3.5 | (5,1,0) |
| 51.25 | 1.7825 | 5.3 | (4,2,6) |
| 52.52 | 1.7424 | 7.7 | (0,0,12) |
| 54.49 | 1.6840 | 1.1 | (1,1,12) |
| 56.08 | 1.6400 | 1.3 | (4,4,0) |
| 57.96 | 1.5910 | 1.7 | (5,3,0) |
| 59.60 | 1.5511 | 8.8 | (5,3,3) |
| 59.76 | 1.5473 | 2.6 | (4,2,9) |
Energy Properties
Formation Energy/atom
-0.66873
eV/atom
Energy/atom
-5.20364
eV/atom
Energy above Hull
0.0035
eV/atom
Uncorrected Energy
-4.8660
eV/atom
Volume/atom
29.99
ų
c/a Ratio
2.2537
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.800
Element Family
N/A
Solute Fraction
0.200
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.722
Family
Binary Alloy
Matrix Element
Te · 0.800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-650328
Reference Citation
The crystal structure and related material properties of NbTe4 were obtained from the Materials Project database (MP-ID: mp-650328, 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_NbTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27727398
_cell_length_b 9.27727398
_cell_length_c 20.90829088
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTe4
_chemical_formula_sum 'Nb12 Te48'
_cell_volume 1799.53085915
_cell_formula_units_Z 12
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 0.59664040 1.0
Nb Nb1 1 0.50000000 0.50000000 0.92848200 1.0
Nb Nb2 1 -0.00000000 0.00000000 0.90212589 1.0
Nb Nb3 1 0.50000000 0.50000000 0.58048573 1.0
Nb Nb4 1 0.50000000 0.50000000 0.73431690 1.0
Nb Nb5 1 0.50000000 0.50000000 0.08025550 1.0
Nb Nb6 1 -0.00000000 0.00000000 0.40167249 1.0
Nb Nb7 1 0.50000000 0.50000000 0.42875828 1.0
Nb Nb8 1 -0.00000000 0.00000000 0.09645767 1.0
Nb Nb9 1 -0.00000000 0.00000000 0.75015318 1.0
Nb Nb10 1 0.50000000 0.50000000 0.23409584 1.0
Nb Nb11 1 -0.00000000 0.00000000 0.24980174 1.0
Te Te12 1 0.76216800 0.09187142 0.16864010 1.0
Te Te13 1 0.23783200 0.90812858 0.16864010 1.0
Te Te14 1 0.21442367 0.09620330 0.99943680 1.0
Te Te15 1 0.90853418 0.23790960 0.66890627 1.0
Te Te16 1 0.09698654 0.21375988 0.49932783 1.0
Te Te17 1 0.09620330 0.78557633 0.99943680 1.0
Te Te18 1 0.73682020 0.40651496 0.16166090 1.0
Te Te19 1 0.90812858 0.76216800 0.16864010 1.0
Te Te20 1 0.78557633 0.90379670 0.99943680 1.0
Te Te21 1 0.90379670 0.21442367 0.99943680 1.0
Te Te22 1 0.74198134 0.41600305 0.50070225 1.0
Te Te23 1 0.24154396 0.08497124 0.32974567 1.0
Te Te24 1 0.28562656 0.40386779 0.33119748 1.0
Te Te25 1 0.23790960 0.09146582 0.66890627 1.0
Te Te26 1 0.26318080 0.59348504 0.16166090 1.0
Te Te27 1 0.41509292 0.74161030 0.00047007 1.0
Te Te28 1 0.21375988 0.90301346 0.49932783 1.0
Te Te29 1 0.26333235 0.40613794 0.66190450 1.0
Te Te30 1 0.28496865 0.59527010 0.83122498 1.0
Te Te31 1 0.09187142 0.23783200 0.16864010 1.0
Te Te32 1 0.78624012 0.09698654 0.49932783 1.0
Te Te33 1 0.91502876 0.24154396 0.32974567 1.0
Te Te34 1 0.59613221 0.28562656 0.33119748 1.0
Te Te35 1 0.59348504 0.73682020 0.16166090 1.0
Te Te36 1 0.73666765 0.59386206 0.66190450 1.0
Te Te37 1 0.25801866 0.58399695 0.50070225 1.0
Te Te38 1 0.91405625 0.75889844 0.83012200 1.0
Te Te39 1 0.40613794 0.73666765 0.66190450 1.0
Te Te40 1 0.24110156 0.91405625 0.83012200 1.0
Te Te41 1 0.25838970 0.41509292 0.00047007 1.0
Te Te42 1 0.58490708 0.25838970 0.00047007 1.0
Te Te43 1 0.09146582 0.76209040 0.66890627 1.0
Te Te44 1 0.76209040 0.90853418 0.66890627 1.0
Te Te45 1 0.08594375 0.24110156 0.83012200 1.0
Te Te46 1 0.40651496 0.26318080 0.16166090 1.0
Te Te47 1 0.59386206 0.26333235 0.66190450 1.0
Te Te48 1 0.71437344 0.59613221 0.33119748 1.0
Te Te49 1 0.75845604 0.91502876 0.32974567 1.0
Te Te50 1 0.90301346 0.78624012 0.49932783 1.0
Te Te51 1 0.58399695 0.74198134 0.50070225 1.0
Te Te52 1 0.40386779 0.71437344 0.33119748 1.0
Te Te53 1 0.08497124 0.75845604 0.32974567 1.0
Te Te54 1 0.71503135 0.40472990 0.83122498 1.0
Te Te55 1 0.74161030 0.58490708 0.00047007 1.0
Te Te56 1 0.59527010 0.71503135 0.83122498 1.0
Te Te57 1 0.40472990 0.28496865 0.83122498 1.0
Te Te58 1 0.41600305 0.25801866 0.50070225 1.0
Te Te59 1 0.75889844 0.08594375 0.83012200 1.0
