Nb4NiTe4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293285 · Space group: Pbam (#55)
Basic Information
Formula
Nb4NiTe4
MP-ID
mp-3293285
Elements
3
Sites
36
Density
6.2982
g/cm³
Volume
992.09
ų
Cell a
4.8737
Å
Cell b
10.7856
Å
Cell c
18.8734
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 9.37 | 9.4367 | 57.0 | (0,0,2) |
| 9.44 | 9.3643 | 100.0 | (0,1,1) |
| 16.31 | 5.4343 | 15.3 | (0,1,3) |
| 16.44 | 5.3928 | 8.4 | (0,2,0) |
| 18.81 | 4.7184 | 4.1 | (0,0,4) |
| 18.95 | 4.6822 | 3.4 | (0,2,2) |
| 22.12 | 4.0185 | 1.6 | (1,1,2) |
| 24.53 | 3.6283 | 1.7 | (1,1,3) |
| 24.62 | 3.6159 | 3.1 | (1,2,0) |
| 24.99 | 3.5628 | 7.7 | (0,1,5) |
| 25.08 | 3.5513 | 37.2 | (1,2,1) |
| 25.22 | 3.5317 | 1.0 | (0,3,1) |
| 26.29 | 3.3900 | 2.7 | (1,0,4) |
| 26.40 | 3.3765 | 1.2 | (1,2,2) |
| 27.58 | 3.2340 | 23.1 | (1,1,4) |
| 28.37 | 3.1456 | 1.4 | (0,0,6) |
| 28.47 | 3.1349 | 1.2 | (1,2,3) |
| 28.60 | 3.1214 | 4.4 | (0,3,3) |
| 28.87 | 3.0924 | 5.2 | (0,2,5) |
| 29.58 | 3.0198 | 3.2 | (0,1,6) |
| 31.28 | 2.8597 | 5.0 | (0,3,4) |
| 32.37 | 2.7661 | 12.5 | (1,3,2) |
| 32.97 | 2.7171 | 1.4 | (0,2,6) |
| 33.23 | 2.6964 | 6.1 | (0,4,0) |
Energy Properties
Formation Energy/atom
-0.48267
eV/atom
Energy/atom
-24.10344
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.1034
eV/atom
Volume/atom
27.56
ų
c/a Ratio
3.8725
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.8355
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.007900
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.444
Element Family
4d-TM
Solute Fraction
0.556
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9650
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0227
J/mol·K
Ω Parameter
2.3494
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.690%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2365
smaller = more stable mixing
VEC
5.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.926
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8783
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.615
Family
Nb-rich Multi-Component
Matrix Element
Nb · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293285
Reference Citation
The crystal structure and related material properties of Nb4NiTe4 were obtained from the Materials Project database (MP-ID: mp-3293285, 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_Nb4NiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87370863
_cell_length_b 10.78554806
_cell_length_c 18.87344131
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4NiTe4
_chemical_formula_sum 'Nb16 Ni4 Te16'
_cell_volume 992.09411901
_cell_formula_units_Z 4
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 0.50000000 0.56655550 0.38255185 1.0
Nb Nb1 1 0.50000000 0.43344450 0.61744815 1.0
Nb Nb2 1 0.50000000 0.06655550 0.11744815 1.0
Nb Nb3 1 0.50000000 0.93344450 0.88255185 1.0
Nb Nb4 1 0.50000000 0.70741711 0.53614335 1.0
Nb Nb5 1 0.50000000 0.29258289 0.46385665 1.0
Nb Nb6 1 0.50000000 0.20741711 0.96385665 1.0
Nb Nb7 1 0.50000000 0.79258289 0.03614335 1.0
Nb Nb8 1 0.00000000 0.69253887 0.44269777 1.0
Nb Nb9 1 0.00000000 0.30746113 0.55730223 1.0
Nb Nb10 1 0.00000000 0.19253887 0.05730223 1.0
Nb Nb11 1 0.00000000 0.80746113 0.94269777 1.0
Nb Nb12 1 0.00000000 0.39906835 0.39092256 1.0
Nb Nb13 1 0.00000000 0.60093165 0.60907744 1.0
Nb Nb14 1 0.00000000 0.89906835 0.10907744 1.0
Nb Nb15 1 0.00000000 0.10093165 0.89092256 1.0
Ni Ni16 1 0.24994461 0.50000000 0.50000000 1.0
Ni Ni17 1 0.75005539 0.00000000 0.00000000 1.0
Ni Ni18 1 0.75005539 0.50000000 0.50000000 1.0
Ni Ni19 1 0.24994461 0.00000000 0.00000000 1.0
Te Te20 1 0.00000000 0.85176870 0.56342702 1.0
Te Te21 1 0.00000000 0.14823130 0.43657298 1.0
Te Te22 1 0.00000000 0.35176870 0.93657298 1.0
Te Te23 1 0.00000000 0.64823130 0.06342702 1.0
Te Te24 1 0.50000000 0.33099120 0.31509847 1.0
Te Te25 1 0.50000000 0.66900880 0.68490153 1.0
Te Te26 1 0.50000000 0.83099120 0.18490153 1.0
Te Te27 1 0.50000000 0.16900880 0.81509847 1.0
Te Te28 1 0.50000000 0.82843664 0.40222012 1.0
Te Te29 1 0.50000000 0.17156336 0.59777988 1.0
Te Te30 1 0.50000000 0.32843664 0.09777988 1.0
Te Te31 1 0.50000000 0.67156336 0.90222012 1.0
Te Te32 1 0.00000000 0.60918120 0.29989096 1.0
Te Te33 1 0.00000000 0.39081880 0.70010904 1.0
Te Te34 1 0.00000000 0.10918120 0.20010904 1.0
Te Te35 1 0.00000000 0.89081880 0.79989096 1.0
