Ta4NbSb4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201023 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ta4NbSb4

MP-ID

mp-3201023

Elements

Sites

Density

11.3496

g/cm³

Volume

190.75

Å³

Cell a

7.5210

Cell b

7.5210

Cell c

7.5450

α Angle

93.24

β Angle

93.17

γ Angle

152.62

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
12.07	7.3320	100.0	(0,0,1)
12.11	7.3073	35.7	(1,-1,0)
17.13	5.1774	9.1	(1,-1,1)
17.14	5.1741	3.0	(1,-1,-1)
24.28	3.6660	2.4	(0,0,2)
24.36	3.6536	10.2	(2,-2,0)
26.48	3.3666	1.2	(1,0,-1)
26.48	3.3666	1.2	(0,1,0)
27.22	3.2759	2.2	(1,-1,-2)
27.26	3.2709	1.1	(2,-2,1)
31.69	2.8238	18.0	(1,0,1)
31.69	2.8238	18.0	(0,1,-2)
31.69	2.8234	24.5	(0,1,1)
31.72	2.8209	3.2	(2,-1,0)
31.72	2.8209	3.2	(1,-2,1)
31.72	2.8206	27.3	(2,-1,-1)
31.72	2.8206	27.3	(1,-2,0)
36.25	2.4782	92.5	(2,-1,1)
36.25	2.4782	92.5	(1,-2,2)
36.26	2.4774	90.1	(2,-1,-2)
36.26	2.4774	90.1	(1,-2,-1)
36.77	2.4440	51.7	(0,0,3)
36.90	2.4358	56.8	(3,-3,0)
38.85	2.3182	3.0	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.23138

eV/atom

Energy/atom

-36.00101

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.0010

eV/atom

Volume/atom

21.19

Å³

c/a Ratio

1.0032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

3.3540

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2650

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.189

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.514

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.444

Related Tasks

Related computation task IDs (1)

aaahadgh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201023

Reference Citation

The crystal structure and related material properties of Ta4NbSb4 were obtained from the Materials Project database (MP-ID: mp-3201023, 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_Ta4NbSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52097463
_cell_length_b   7.52097070
_cell_length_c   7.54501229
_cell_angle_alpha   93.23517314
_cell_angle_beta   93.16722438
_cell_angle_gamma   152.61776917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4NbSb4
_chemical_formula_sum   'Ta4 Nb1 Sb4'
_cell_volume   190.74692611
_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
  Ta  Ta0  1  0.68787554  0.37360927  0.06148581  1.0
  Ta  Ta1  1  0.31282138  0.62737103  0.94019441  1.0
  Ta  Ta2  1  0.62607224  0.68740668  0.31347792  1.0
  Ta  Ta3  1  0.99991878  0.00026215  0.00018492  1.0
  Nb  Nb4  1  0.37262168  0.31080402  0.68342870  1.0
  Sb  Sb5  1  0.29348824  0.05342059  0.34690682  1.0
  Sb  Sb6  1  0.94600502  0.29447247  0.24047448  1.0
  Sb  Sb7  1  0.05458218  0.70654974  0.76113092  1.0
  Sb  Sb8  1  0.70661395  0.94610406  0.65271501  1.0

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