Nb6VTcS12

High-Entropy Materials HEA

MP-ID: mp-3296382 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Nb6VTcS12

MP-ID

mp-3296382

Elements

Sites

Density

5.0983

g/cm³

Volume

355.39

Å³

Cell a

5.8211

Cell b

5.8211

Cell c

12.1106

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
7.30	12.1106	7.7	(0,0,0,1)
14.63	6.0553	75.3	(0,0,0,2)
17.59	5.0412	7.2	(1,0,-1,0)
19.07	4.6541	27.0	(1,0,-1,1)
22.95	3.8743	7.5	(1,0,-1,2)
28.32	3.1511	13.0	(1,0,-1,3)
29.50	3.0276	8.9	(0,0,0,4)
30.72	2.9106	64.1	(2,-1,-1,0)
31.62	2.8300	17.5	(2,-1,-1,1)
31.62	2.8300	8.7	(1,1,-2,1)
34.18	2.6233	65.6	(2,-1,-1,2)
34.56	2.5955	2.6	(1,0,-1,4)
36.41	2.4677	2.7	(2,-2,0,1)
36.41	2.4677	1.4	(2,0,-2,1)
38.12	2.3609	11.5	(2,-1,-1,3)
38.12	2.3609	5.7	(1,1,-2,3)
38.69	2.3271	1.9	(2,0,-2,2)
41.36	2.1832	1.8	(1,0,-1,5)
42.27	2.1381	4.9	(2,0,-2,3)
43.11	2.0983	100.0	(2,-1,-1,4)
43.11	2.0983	50.0	(1,1,-2,4)
44.91	2.0184	6.2	(0,0,0,6)
46.90	1.9372	1.1	(2,0,-2,4)
48.36	1.8823	2.0	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

-1.25663

eV/atom

Energy/atom

-15.49999

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5000

eV/atom

Volume/atom

17.77

Å³

c/a Ratio

2.0805

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0120

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

0.3539

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4641

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.287

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfohy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296382

Reference Citation

The crystal structure and related material properties of Nb6VTcS12 were obtained from the Materials Project database (MP-ID: mp-3296382, 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_Nb6VTcS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82112536
_cell_length_b   5.82112555
_cell_length_c   12.11055882
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb6VTcS12
_chemical_formula_sum   'Nb6 V1 Tc1 S12'
_cell_volume   355.39285174
_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  0.33333300  0.66666700  0.50547504  1.0
  Nb  Nb1  1  0.66666700  0.33333300  0.00084525  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.49915475  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.99452496  1.0
  Nb  Nb4  1  0.00000000  0.00000000  0.50327525  1.0
  Nb  Nb5  1  0.00000000  0.00000000  0.99672475  1.0
  V  V6  1  0.33333300  0.66666700  0.25000000  1.0
  Tc  Tc7  1  0.66666700  0.33333300  0.75000000  1.0
  S  S8  1  0.66581001  0.66937013  0.37246876  1.0
  S  S9  1  0.33062987  0.99644088  0.37246876  1.0
  S  S10  1  0.00355912  0.33418999  0.37246876  1.0
  S  S11  1  0.99471448  0.66308742  0.86866011  1.0
  S  S12  1  0.33691258  0.00528552  0.63133989  1.0
  S  S13  1  0.33691258  0.33162506  0.86866011  1.0
  S  S14  1  0.66837494  0.00528552  0.86866011  1.0
  S  S15  1  0.33062987  0.33418999  0.12753124  1.0
  S  S16  1  0.66581001  0.99644088  0.12753124  1.0
  S  S17  1  0.66837494  0.66308742  0.63133989  1.0
  S  S18  1  0.99471448  0.33162506  0.63133989  1.0
  S  S19  1  0.00355912  0.66937013  0.12753124  1.0

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