NbCu3Te4

弹性数据 ELA

MP-ID: mp-991676 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

NbCu3Te4

MP-ID

mp-991676

Elements

Sites

Density

6.1902

g/cm³

Volume

212.98

Å³

Cell a

5.9719

Cell b

5.9719

Cell c

5.9719

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
14.83	5.9719	23.2	(1,0,0)
25.84	3.4479	100.0	(1,1,1)
29.92	2.9859	7.1	(2,0,0)
33.56	2.6707	20.3	(2,1,0)
36.87	2.4380	1.0	(2,1,1)
42.83	2.1114	94.1	(2,2,0)
45.57	1.9906	8.3	(2,2,1)
50.70	1.8006	45.9	(3,1,1)
53.13	1.7239	2.0	(2,2,2)
55.48	1.6563	1.4	(3,2,0)
62.18	1.4930	14.9	(4,0,0)
64.32	1.4484	6.0	(3,2,2)
68.49	1.3700	18.1	(3,3,1)
70.52	1.3354	2.6	(4,2,0)
72.54	1.3032	3.9	(4,2,1)
78.46	1.2190	29.6	(4,2,2)
80.40	1.1944	2.2	(5,0,0)
84.25	1.1493	13.5	(5,1,1)
88.08	1.1090	3.2	(5,2,0)

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Energy Properties

Formation Energy/atom

-0.50253

eV/atom

Energy/atom

-4.87405

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2237

eV/atom

Volume/atom

26.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.917

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

30.476

GPa

G_VRH

19.727

GPa

Young's Modulus E

48.678

GPa

Poisson Ratio ν

0.234

Pugh Ratio K/G

1.545

Vickers Hardness Est.

3.881

GPa

Ductility

Ductile

Anisotropy

0.060

Lame λ

17.325

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0600

Homogeneous Poisson ν

0.2340

Debye Temperature

277.9

Sound Velocity

1,978.2

m/s

Homogeneity

0.2340

Related Tasks

Related computation task IDs (7)

aaaclnyn aaadmlpk aaadsbyt aaaemmcu aaaeurka aaafxgnt aaagbnbm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-991676

Reference Citation

The crystal structure and related material properties of NbCu3Te4 were obtained from the Materials Project database (MP-ID: mp-991676, 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_NbCu3Te4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97188355
_cell_length_b   5.97188355
_cell_length_c   5.97188355
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCu3Te4
_chemical_formula_sum   'Nb1 Cu3 Te4'
_cell_volume   212.97763080
_cell_formula_units_Z   1
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  0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu1  1  0.00000000  -0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.50000000  -0.00000000  1.0
  Cu  Cu3  1  0.50000000  -0.00000000  -0.00000000  1.0
  Te  Te4  1  0.74351228  0.74351228  0.25648772  1.0
  Te  Te5  1  0.74351228  0.25648772  0.74351228  1.0
  Te  Te6  1  0.25648772  0.74351228  0.74351228  1.0
  Te  Te7  1  0.25648772  0.25648772  0.25648772  1.0

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