NbCuTe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31510 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

NbCuTe2

MP-ID

mp-31510

Elements

Sites

Density

7.5039

g/cm³

Volume

182.19

Å³

Cell a

3.8409

Cell b

6.7969

Cell c

7.3276

α Angle

72.25

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.68	6.9788	12.9	(0,0,1)
15.58	5.6888	8.1	(0,1,1)
25.53	3.4894	10.9	(0,0,2)
26.49	3.3649	3.0	(1,0,1)
26.59	3.3521	18.9	(0,2,1)
26.99	3.3032	31.8	(1,1,0)
27.56	3.2367	45.9	(0,2,0)
28.03	3.1833	52.5	(1,1,1)
31.45	2.8444	32.3	(0,2,2)
31.72	2.8208	100.0	(1,1,-1)
32.66	2.7422	2.3	(0,1,-2)
34.36	2.6101	4.2	(1,1,2)
34.73	2.5827	43.3	(1,0,2)
35.55	2.5255	18.7	(1,2,1)
36.86	2.4386	30.0	(0,1,3)
38.71	2.3263	3.9	(0,0,3)
39.42	2.2858	29.0	(1,2,2)
39.79	2.2656	10.3	(0,3,1)
40.26	2.2402	5.8	(0,2,3)
40.42	2.2318	21.6	(1,1,-2)
41.46	2.1782	16.3	(1,2,-1)
41.87	2.1578	1.5	(0,3,0)
41.98	2.1520	5.3	(0,3,2)
43.55	2.0781	32.5	(0,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.53347

eV/atom

Energy/atom

-5.65525

eV/atom

Energy above Hull

0.0254

eV/atom

Uncorrected Energy

-5.4442

eV/atom

Volume/atom

22.77

Å³

c/a Ratio

1.9078

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

65.953

GPa

G_VRH

37.452

GPa

Young's Modulus E

94.473

GPa

Poisson Ratio ν

0.261

Pugh Ratio K/G

1.761

Vickers Hardness Est.

5.590

GPa

Ductility

Brittle

Anisotropy

0.446

Lame λ

40.985

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

16.0014

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.721%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2046

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4460

Homogeneous Poisson ν

0.2610

Debye Temperature

360.0

Sound Velocity

2,483.5

m/s

Homogeneity

0.2610

Related Tasks

Related computation task IDs (5)

aaadmkfb aaadspdv aaaealec aaaeunyj aaafxcqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31510

Reference Citation

The crystal structure and related material properties of NbCuTe2 were obtained from the Materials Project database (MP-ID: mp-31510, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NbCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84085500
_cell_length_b   6.79691700
_cell_length_c   7.32761011
_cell_angle_alpha   72.25020294
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuTe2
_chemical_formula_sum   'Nb2 Cu2 Te4'
_cell_volume   182.18817915
_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  0.75000000  0.17451400  0.00562100  1.0
  Nb  Nb1  1  0.25000000  0.82548600  0.99437900  1.0
  Cu  Cu2  1  0.75000000  0.39222400  0.59105500  1.0
  Cu  Cu3  1  0.25000000  0.60777600  0.40894500  1.0
  Te  Te4  1  0.25000000  0.00998800  0.28771700  1.0
  Te  Te5  1  0.25000000  0.49507900  0.79386000  1.0
  Te  Te6  1  0.75000000  0.99001200  0.71228300  1.0
  Te  Te7  1  0.75000000  0.50492100  0.20614000  1.0

Get direct link