Nb3Te4

传统材料 TRA

MP-ID: mp-1104504 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Nb3Te4

MP-ID

mp-1104504

Elements

Sites

Density

5.9310

g/cm³

Volume

441.87

Å³

Cell a

11.8904

Cell b

11.8904

Cell c

3.6089

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.59	10.2974	100.0	(1,0,-1,0)
14.90	5.9452	17.3	(2,-1,-1,0)
17.22	5.1487	2.2	(2,0,-2,0)
22.85	3.8920	6.6	(3,-1,-2,0)
25.96	3.4325	34.1	(3,0,-3,0)
26.17	3.4058	62.2	(1,0,-1,1)
28.94	3.0850	12.3	(2,-1,-1,1)
30.06	2.9726	1.1	(2,2,-4,0)
30.06	2.9726	2.2	(4,-2,-2,0)
30.24	2.9552	4.2	(2,0,-2,1)
31.32	2.8560	45.1	(4,-1,-3,0)
33.87	2.6463	16.5	(3,-1,-2,1)
34.85	2.5744	4.4	(4,0,-4,0)
36.11	2.4871	4.1	(3,0,-3,1)
38.09	2.3624	2.2	(3,2,-5,0)
38.09	2.3624	4.3	(5,-2,-3,0)
39.27	2.2945	4.6	(2,2,-4,1)
39.27	2.2945	9.3	(4,-2,-2,1)
40.13	2.2471	22.2	(5,-1,-4,0)
40.27	2.2395	85.7	(4,-1,-3,1)
43.17	2.0958	25.4	(4,0,-4,1)
43.97	2.0595	7.2	(5,0,-5,0)
45.91	1.9766	10.3	(5,-2,-3,1)
46.68	1.9460	2.9	(4,2,-6,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.40896

eV/atom

Energy/atom

-6.53426

eV/atom

Energy above Hull

0.2940

eV/atom

Uncorrected Energy

-6.2931

eV/atom

Volume/atom

31.56

Å³

c/a Ratio

0.3035

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.457

Family

Binary Alloy

Matrix Element

Te · 0.571

Related Tasks

Related computation task IDs (5)

aaaddauq aaadnnvo aaadtdys aaaetpsw aaafxadh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104504

Reference Citation

The crystal structure and related material properties of Nb3Te4 were obtained from the Materials Project database (MP-ID: mp-1104504, 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_Nb3Te4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.89039154
_cell_length_b   11.89039154
_cell_length_c   3.60887400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Te4
_chemical_formula_sum   'Nb6 Te8'
_cell_volume   441.87015963
_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  0.39971400  0.92579200  0.75000000  1.0
  Nb  Nb1  1  0.07420800  0.47392200  0.75000000  1.0
  Nb  Nb2  1  0.52607800  0.60028600  0.75000000  1.0
  Nb  Nb3  1  0.60028600  0.07420800  0.25000000  1.0
  Nb  Nb4  1  0.92579200  0.52607800  0.25000000  1.0
  Nb  Nb5  1  0.47392200  0.39971400  0.25000000  1.0
  Te  Te6  1  0.33333300  0.66666700  0.75000000  1.0
  Te  Te7  1  0.66666700  0.33333300  0.25000000  1.0
  Te  Te8  1  0.07569000  0.72040300  0.75000000  1.0
  Te  Te9  1  0.27959700  0.35528700  0.75000000  1.0
  Te  Te10  1  0.64471300  0.92431000  0.75000000  1.0
  Te  Te11  1  0.92431000  0.27959700  0.25000000  1.0
  Te  Te12  1  0.72040300  0.64471300  0.25000000  1.0
  Te  Te13  1  0.35528700  0.07569000  0.25000000  1.0

Get direct link