Nb3Te5Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202066 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Nb3Te5Se

MP-ID

mp-3202066

Elements

Sites

Density

6.8259

g/cm³

Volume

242.22

Å³

Cell a

7.5937

Cell b

7.5937

Cell c

9.6748

α Angle

68.66

β Angle

68.66

γ Angle

27.93

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
12.96	6.8314	4.5	(1,1,0)
13.02	6.8014	71.7	(1,1,1)
19.17	4.6289	1.9	(1,1,2)
19.80	4.4843	1.2	(0,0,2)
24.15	3.6846	3.3	(2,2,1)
25.16	3.5398	1.1	(1,0,0)
26.09	3.4157	2.7	(2,2,0)
26.15	3.4076	1.0	(1,0,1)
26.21	3.4007	21.6	(2,2,2)
27.59	3.2335	13.6	(1,1,-2)
27.73	3.2176	1.5	(1,1,3)
29.89	2.9895	79.9	(0,0,3)
30.54	2.9269	5.5	(1,2,1)
30.54	2.9269	5.5	(2,1,1)
30.62	2.9198	32.1	(1,0,2)
31.32	2.8556	9.1	(2,2,-1)
31.33	2.8552	100.0	(1,2,0)
31.33	2.8552	100.0	(2,1,0)
31.52	2.8382	9.0	(2,2,3)
32.99	2.7150	2.2	(1,2,2)
32.99	2.7150	2.2	(2,1,2)
33.75	2.6558	2.3	(1,0,-2)
35.16	2.5527	6.1	(1,2,-1)
35.16	2.5527	6.1	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.61096

eV/atom

Energy/atom

-24.56651

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5665

eV/atom

Volume/atom

26.91

Å³

c/a Ratio

1.2740

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0231

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.458%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3037

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Te-rich Multi-Component

Matrix Element

Te · 0.556

Related Tasks

Related computation task IDs (1)

aaahaeuk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202066

Reference Citation

The crystal structure and related material properties of Nb3Te5Se were obtained from the Materials Project database (MP-ID: mp-3202066, 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_Nb3Te5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59374082
_cell_length_b   7.59374214
_cell_length_c   9.67475784
_cell_angle_alpha   68.65531158
_cell_angle_beta   68.65530878
_cell_angle_gamma   27.92772647
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Te5Se
_chemical_formula_sum   'Nb3 Te5 Se1'
_cell_volume   242.21933963
_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  0.99787761  0.99787761  0.00126670  1.0
  Nb  Nb1  1  0.36333238  0.36333238  0.28532944  1.0
  Nb  Nb2  1  0.63415588  0.63415588  0.70972795  1.0
  Te  Te3  1  0.65186324  0.65186324  0.97579231  1.0
  Te  Te4  1  0.70254989  0.70254989  0.38222143  1.0
  Te  Te5  1  0.29419177  0.29419177  0.61252195  1.0
  Te  Te6  1  0.99596986  0.99596986  0.70377221  1.0
  Te  Te7  1  0.99782068  0.99782068  0.30116199  1.0
  Se  Se8  1  0.36223969  0.36223969  0.02820803  1.0

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