Basic Information
Formula
NiTe
MP-ID
mp-10264
Elements
2
Sites
4
Density
7.1700
g/cm³
Volume
86.29
ų
Cell a
7.0478
Å
Cell b
7.0478
Å
Cell c
7.0478
Å
α Angle
31.79
°
β Angle
31.79
°
γ Angle
31.79
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 13.24 | 6.6862 | 25.9 | (1,1,1) |
| 26.67 | 3.3431 | 38.4 | (2,2,2) |
| 27.04 | 3.2977 | 16.0 | (1,0,0) |
| 28.14 | 3.1716 | 50.0 | (1,1,0) |
| 28.14 | 3.1716 | 100.0 | (1,0,1) |
| 32.18 | 2.7816 | 7.0 | (1,2,1) |
| 32.18 | 2.7816 | 14.1 | (2,1,1) |
| 34.94 | 2.5683 | 6.0 | (2,2,1) |
| 34.94 | 2.5683 | 12.1 | (2,1,2) |
| 41.51 | 2.1757 | 16.7 | (3,2,2) |
| 41.51 | 2.1757 | 8.4 | (2,2,3) |
| 45.20 | 2.0059 | 26.5 | (3,3,2) |
| 45.20 | 2.0059 | 52.9 | (3,2,3) |
| 47.08 | 1.9302 | 51.6 | (1,0,-1) |
| 47.08 | 1.9302 | 25.8 | (1,-1,0) |
| 49.13 | 1.8544 | 1.7 | (2,1,0) |
| 49.13 | 1.8544 | 2.5 | (1,0,2) |
| 53.26 | 1.7200 | 19.6 | (4,3,3) |
| 53.26 | 1.7200 | 9.8 | (3,3,4) |
| 54.93 | 1.6716 | 10.3 | (3,2,1) |
| 54.93 | 1.6716 | 15.4 | (2,1,3) |
| 54.93 | 1.6716 | 5.1 | (3,1,2) |
| 54.93 | 1.6715 | 1.4 | (4,4,4) |
| 55.75 | 1.6488 | 7.2 | (0,0,2) |
Energy Properties
Formation Energy/atom
-0.19042
eV/atom
Energy/atom
-18.88989
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.8899
eV/atom
Volume/atom
21.57
ų
c/a Ratio
1.0000
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
34.863
GPa
GVRH
15.722
GPa
Young's Modulus E
41.002
GPa
Poisson Ratio ν
0.304
Pugh Ratio K/G
2.217
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.815
Lame λ
24.382
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.709
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10264
Reference Citation
The crystal structure and related material properties of NiTe were obtained from the Materials Project database (MP-ID: mp-10264, 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_NiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04783053
_cell_length_b 7.04783084
_cell_length_c 7.04783011
_cell_angle_alpha 31.78894114
_cell_angle_beta 31.78893889
_cell_angle_gamma 31.78893223
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiTe
_chemical_formula_sum 'Ni2 Te2'
_cell_volume 86.28886335
_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
Ni Ni0 1 0.13128356 0.13128356 0.13128356 1.0
Ni Ni1 1 0.86871644 0.86871644 0.86871644 1.0
Te Te2 1 0.25603211 0.25603211 0.25603211 1.0
Te Te3 1 0.74396789 0.74396789 0.74396789 1.0
