YbTa6VS12

High-Entropy Materials HEA

MP-ID: mp-3296384 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

YbTa6VS12

MP-ID

mp-3296384

Elements

Sites

Density

7.3982

g/cm³

Volume

380.32

Å³

Cell a

5.7787

Cell b

5.7787

Cell c

13.1509

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
6.72	13.1509	1.4	(0,0,0,1)
13.47	6.5754	100.0	(0,0,0,2)
17.72	5.0045	5.0	(1,0,-1,0)
18.97	4.6773	15.1	(1,0,-1,1)
20.26	4.3836	8.7	(0,0,0,3)
22.32	3.9823	6.1	(1,0,-1,2)
27.04	3.2975	7.5	(1,0,-1,3)
27.12	3.2877	17.7	(0,0,0,4)
30.95	2.8894	69.0	(2,-1,-1,0)
31.71	2.8221	7.2	(2,-1,-1,1)
32.59	2.7478	1.5	(1,-1,0,4)
33.89	2.6453	59.3	(2,-1,-1,2)
34.09	2.6302	1.3	(0,0,0,5)
36.55	2.4582	1.9	(2,-2,0,1)
37.27	2.4125	7.5	(1,-2,1,3)
37.27	2.4125	15.0	(2,-1,-1,3)
38.49	2.3387	1.5	(2,0,-2,2)
38.67	2.3282	2.2	(1,0,-1,5)
41.19	2.1918	2.5	(0,0,0,6)
41.56	2.1731	2.3	(2,0,-2,3)
41.61	2.1703	95.9	(2,-1,-1,4)
45.16	2.0077	1.1	(1,0,-1,6)
46.70	1.9450	13.5	(2,-1,-1,5)
48.45	1.8787	6.0	(0,0,0,7)

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Energy Properties

Formation Energy/atom

-1.42644

eV/atom

Energy/atom

-23.35536

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3554

eV/atom

Volume/atom

19.02

Å³

c/a Ratio

2.2757

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0080

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005280

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

0.3892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.128%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5533

smaller = more stable mixing

VEC

6.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.597

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296384

Reference Citation

The crystal structure and related material properties of YbTa6VS12 were obtained from the Materials Project database (MP-ID: mp-3296384, 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_YbTa6VS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77874034
_cell_length_b   5.77874053
_cell_length_c   13.15085040
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbTa6VS12
_chemical_formula_sum   'Yb1 Ta6 V1 S12'
_cell_volume   380.32145332
_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
  Yb  Yb0  1  0.33333300  0.66666700  0.25000000  1.0
  Ta  Ta1  1  0.00000000  0.00000000  0.51909023  1.0
  Ta  Ta2  1  0.00000000  0.00000000  0.98090977  1.0
  Ta  Ta3  1  0.33333300  0.66666700  0.98043156  1.0
  Ta  Ta4  1  0.66666700  0.33333300  0.98283649  1.0
  Ta  Ta5  1  0.66666700  0.33333300  0.51716351  1.0
  Ta  Ta6  1  0.33333300  0.66666700  0.51956844  1.0
  V  V7  1  0.66666700  0.33333300  0.75000000  1.0
  S  S8  1  0.33170446  0.33110909  0.39940592  1.0
  S  S9  1  0.66889091  0.00059537  0.39940592  1.0
  S  S10  1  0.99940463  0.66829554  0.39940592  1.0
  S  S11  1  0.33316308  0.33271106  0.63650767  1.0
  S  S12  1  0.99954799  0.66683692  0.63650767  1.0
  S  S13  1  0.66728894  0.00045201  0.63650767  1.0
  S  S14  1  0.66728894  0.66683692  0.86349233  1.0
  S  S15  1  0.33316308  0.00045201  0.86349233  1.0
  S  S16  1  0.99954799  0.33271106  0.86349233  1.0
  S  S17  1  0.66889091  0.66829554  0.10059408  1.0
  S  S18  1  0.99940463  0.33110909  0.10059408  1.0
  S  S19  1  0.33170446  0.00059537  0.10059408  1.0

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