Ni3Te
Traditional Materials TRAMP-ID: mp-976953 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ni3Te
MP-ID
mp-976953
Elements
2
Sites
8
Density
9.5822
g/cm³
Volume
105.25
ų
Cell a
5.3361
Å
Cell b
5.3361
Å
Cell c
4.2682
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.21 | 4.6212 | 2.6 | (1,0,-1,0) |
| 28.47 | 3.1355 | 13.7 | (1,0,-1,1) |
| 33.59 | 2.6681 | 5.1 | (2,-1,-1,0) |
| 38.98 | 2.3106 | 24.7 | (2,0,-2,0) |
| 42.35 | 2.1341 | 26.1 | (0,0,0,2) |
| 44.59 | 2.0320 | 100.0 | (2,0,-2,1) |
| 52.38 | 1.7467 | 1.1 | (3,-1,-2,0) |
| 55.11 | 1.6666 | 2.6 | (2,-1,-1,2) |
| 56.97 | 1.6165 | 1.7 | (3,-1,-2,1) |
| 58.91 | 1.5677 | 14.0 | (2,0,-2,2) |
| 69.08 | 1.3598 | 1.2 | (1,0,-1,3) |
| 69.55 | 1.3517 | 1.5 | (3,-1,-2,2) |
| 70.60 | 1.3340 | 15.6 | (4,-2,-2,0) |
| 77.81 | 1.2276 | 1.9 | (4,-1,-3,1) |
| 79.04 | 1.2115 | 17.0 | (2,0,-2,3) |
| 83.72 | 1.1553 | 1.6 | (4,0,-4,0) |
| 85.92 | 1.1312 | 18.2 | (4,-2,-2,2) |
| 87.47 | 1.1152 | 13.0 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
0.05828
eV/atom
Energy/atom
-15.28231
eV/atom
Energy above Hull
0.1535
eV/atom
Uncorrected Energy
-5.0768
eV/atom
Volume/atom
13.16
ų
c/a Ratio
0.7999
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0179
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.704
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976953
Reference Citation
The crystal structure and related material properties of Ni3Te were obtained from the Materials Project database (MP-ID: mp-976953, 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_Ni3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33612988
_cell_length_b 5.33612988
_cell_length_c 4.26821800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999852
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Te
_chemical_formula_sum 'Ni6 Te2'
_cell_volume 105.25191700
_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 0.83887200 0.16112800 0.75000000 1.0
Ni Ni1 1 0.16112800 0.32225600 0.25000000 1.0
Ni Ni2 1 0.67774400 0.83887200 0.25000000 1.0
Ni Ni3 1 0.16112800 0.83887200 0.25000000 1.0
Ni Ni4 1 0.83887200 0.67774400 0.75000000 1.0
Ni Ni5 1 0.32225600 0.16112800 0.75000000 1.0
Te Te6 1 0.33333300 0.66666700 0.75000000 1.0
Te Te7 1 0.66666700 0.33333300 0.25000000 1.0
