Yb2Ta(NiSb)3

High-Entropy Materials HEA

MP-ID: mp-3296702 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Yb2Ta(NiSb)3

MP-ID

mp-3296702

Elements

Sites

Density

10.1331

g/cm³

Volume

350.16

Å³

Cell a

7.5094

Cell b

7.5446

Cell c

7.5446

α Angle

119.71

β Angle

99.61

γ Angle

99.61

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
24.92	3.5736	9.1	(0,1,1)
25.07	3.5524	18.8	(1,1,-2)
25.15	3.5414	9.4	(2,0,0)
29.00	3.0788	100.0	(1,2,-1)
29.01	3.0783	49.9	(2,-1,-1)
41.33	2.1843	90.7	(1,0,-3)
41.43	2.1793	45.4	(2,1,1)
41.52	2.1748	45.0	(0,3,-3)
41.63	2.1695	90.7	(3,1,-2)
48.87	1.8636	1.4	(2,-2,-2)
48.91	1.8622	2.9	(1,3,0)
49.03	1.8578	2.7	(0,4,-2)
49.09	1.8560	2.8	(3,0,-3)
49.16	1.8532	2.9	(2,3,-3)
49.17	1.8530	2.8	(3,2,-1)
49.26	1.8498	1.5	(4,-1,-1)
51.12	1.7868	11.1	(0,2,2)
51.45	1.7762	10.7	(2,-4,2)
51.45	1.7762	10.7	(2,2,-4)
51.62	1.7707	10.3	(4,0,0)
60.11	1.5394	29.0	(2,4,-2)
60.12	1.5391	14.7	(4,-2,-2)
66.02	1.4151	1.1	(2,1,-5)
66.22	1.4112	1.1	(1,4,-5)

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Energy Properties

Formation Energy/atom

-0.64970

eV/atom

Energy/atom

-26.72911

eV/atom

Energy above Hull

0.0996

eV/atom

Uncorrected Energy

-26.7291

eV/atom

Volume/atom

19.45

Å³

c/a Ratio

1.0047

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Ni · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

1.3092

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.868%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3728

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296702

Reference Citation

The crystal structure and related material properties of Yb2Ta(NiSb)3 were obtained from the Materials Project database (MP-ID: mp-3296702, 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_Yb2Ta(NiSb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50934703
_cell_length_b   7.54461302
_cell_length_c   7.54461286
_cell_angle_alpha   119.70985419
_cell_angle_beta   99.60515940
_cell_angle_gamma   99.60516560
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Ta(NiSb)3
_chemical_formula_sum   'Yb4 Ta2 Ni6 Sb6'
_cell_volume   350.16070553
_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
  Yb  Yb0  1  0.99986395  0.50092715  0.00706971  1.0
  Yb  Yb1  1  0.49941976  0.32898230  0.16274315  1.0
  Yb  Yb2  1  0.99941876  0.16274415  0.32898330  1.0
  Yb  Yb3  1  0.49986495  0.00707171  0.50092815  1.0
  Ta  Ta4  1  0.00187773  0.83567578  0.66896241  1.0
  Ta  Ta5  1  0.50187873  0.66896341  0.83567778  1.0
  Ni  Ni6  1  0.11668280  0.17780757  0.01020015  1.0
  Ni  Ni7  1  0.61668380  0.01019915  0.17780657  1.0
  Ni  Ni8  1  0.11576374  0.87277682  0.40122886  1.0
  Ni  Ni9  1  0.63823443  0.71335887  0.56444406  1.0
  Ni  Ni10  1  0.13823443  0.56444506  0.71335987  1.0
  Ni  Ni11  1  0.61576374  0.40122886  0.87277582  1.0
  Sb  Sb12  1  0.24853127  0.91132245  0.07885668  1.0
  Sb  Sb13  1  0.74829894  0.74943798  0.25634273  1.0
  Sb  Sb14  1  0.25632639  0.58594430  0.42391903  1.0
  Sb  Sb15  1  0.75632839  0.42392003  0.58594530  1.0
  Sb  Sb16  1  0.24829894  0.25634273  0.74943798  1.0
  Sb  Sb17  1  0.74853027  0.07885568  0.91132145  1.0

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