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Nb3(CuTe3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675608 · Space group: P-1 (#2)

Basic Information

Formula
Nb3(CuTe3)2
MP-ID
mp-675608
Elements
3
Sites
22
Density
6.9448
g/cm³
Volume
560.18
ų
Cell a
6.9962
Å
Cell b
7.9796
Å
Cell c
11.2783
Å
α Angle
86.45
°
β Angle
101.57
°
γ Angle
114.71
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.00 11.0458 100.0 (0,0,1)
12.21 7.2467 36.6 (0,1,0)
14.20 6.2366 14.9 (1,0,0)
14.39 6.1550 5.8 (1,-1,0)
14.45 6.1285 6.0 (0,1,-1)
14.78 5.9920 28.6 (0,1,1)
14.91 5.9428 12.2 (1,0,-1)
15.25 5.8110 6.0 (1,-1,-1)
16.05 5.5229 5.3 (0,0,2)
17.63 5.0317 5.2 (1,0,1)
17.64 5.0271 5.4 (1,-1,1)
19.31 4.5975 2.3 (1,0,-2)
19.70 4.5073 9.4 (1,-1,-2)
22.33 3.9806 6.1 (1,1,0)
22.69 3.9193 23.8 (1,1,-1)
22.70 3.9173 10.1 (1,-2,0)
23.37 3.8070 3.0 (1,-2,-1)
23.39 3.8032 26.3 (1,-1,2)
24.79 3.5919 13.7 (1,1,1)
24.82 3.5869 4.5 (1,-2,1)
25.62 3.4774 25.7 (1,0,-3)
25.63 3.4753 19.8 (2,-1,-1)
25.69 3.4682 7.1 (0,2,-1)
26.00 3.4265 1.2 (2,-1,0)
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Energy Properties

Formation Energy/atom
-0.33234
eV/atom
Energy/atom
-5.54708
eV/atom
Energy above Hull
0.2770
eV/atom
Uncorrected Energy
-5.3169
eV/atom
Volume/atom
25.46
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9949
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2718
J/mol·K
Ω Parameter
19.3378
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.285%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2136
smaller = more stable mixing
VEC
5.545
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.595
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.355
Family
Te-rich Multi-Component
Matrix Element
Te · 0.545

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675608
Reference Citation

The crystal structure and related material properties of Nb3(CuTe3)2 were obtained from the Materials Project database (MP-ID: mp-675608, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Nb3(CuTe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99618100
_cell_length_b   7.97957651
_cell_length_c   11.27826171
_cell_angle_alpha   86.44611336
_cell_angle_beta   101.56862355
_cell_angle_gamma   114.71055714
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3(CuTe3)2
_chemical_formula_sum   'Nb6 Cu4 Te12'
_cell_volume   560.18406343
_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
  Nb  Nb0  1  0.39389800  0.01701400  0.78589900  1.0
  Nb  Nb1  1  0.62651900  0.75112900  0.75962500  1.0
  Nb  Nb2  1  0.20410900  0.58689200  0.09558900  1.0
  Nb  Nb3  1  0.79589100  0.41310800  0.90441100  1.0
  Nb  Nb4  1  0.37348100  0.24887100  0.24037500  1.0
  Nb  Nb5  1  0.60610200  0.98298600  0.21410100  1.0
  Cu  Cu6  1  0.61692300  0.89406400  0.48149800  1.0
  Cu  Cu7  1  0.82660700  0.11996700  0.81838700  1.0
  Cu  Cu8  1  0.17339300  0.88003300  0.18161300  1.0
  Cu  Cu9  1  0.38307700  0.10593600  0.51850200  1.0
  Te  Te10  1  0.46122000  0.18198400  0.02577300  1.0
  Te  Te11  1  0.55583200  0.38801800  0.67967200  1.0
  Te  Te12  1  0.17330300  0.42510400  0.85904200  1.0
  Te  Te13  1  0.03577400  0.98847700  0.34336800  1.0
  Te  Te14  1  0.71257700  0.23353900  0.40653200  1.0
  Te  Te15  1  0.04049200  0.79669000  0.90247100  1.0
  Te  Te16  1  0.28742300  0.76646100  0.59346800  1.0
  Te  Te17  1  0.95950800  0.20331000  0.09752900  1.0
  Te  Te18  1  0.96422600  0.01152300  0.65663200  1.0
  Te  Te19  1  0.82669700  0.57489600  0.14095800  1.0
  Te  Te20  1  0.44416800  0.61198200  0.32032800  1.0
  Te  Te21  1  0.53878000  0.81801600  0.97422700  1.0
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