YbU2TaSb5

High-Entropy Materials HEA

MP-ID: mp-3296811 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

YbU2TaSb5

MP-ID

mp-3296811

Elements

Sites

Density

10.3651

g/cm³

Volume

461.02

Å³

Cell a

9.3390

Cell b

9.2861

Cell c

6.1501

α Angle

90.00

β Angle

90.00

γ Angle

120.19

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
10.96	8.0724	9.7	(1,-1,0)
18.13	4.8921	1.4	(1,-1,1)
22.02	4.0362	10.3	(2,-2,0)
22.15	4.0134	3.3	(0,2,0)
23.93	3.7190	7.5	(2,-1,1)
24.02	3.7056	20.1	(1,-2,1)
29.04	3.0751	19.2	(0,0,2)
29.22	3.0561	1.0	(3,-2,0)
31.15	2.8715	1.2	(0,1,2)
32.72	2.7368	36.6	(3,-2,1)
32.83	2.7279	30.8	(2,-3,1)
32.90	2.7226	23.2	(1,-3,1)
32.90	2.7226	23.2	(1,2,1)
33.30	2.6908	87.7	(3,-3,0)
33.49	2.6756	44.8	(0,3,0)
34.94	2.5682	56.6	(2,-1,2)
35.00	2.5638	100.0	(1,-2,2)
38.56	2.3348	1.4	(4,-2,0)
41.36	2.1828	5.6	(4,-2,1)
41.58	2.1719	6.7	(2,-4,1)
41.67	2.1677	4.3	(3,-2,2)
41.76	2.1632	3.4	(2,-3,2)
41.81	2.1606	1.2	(1,-3,2)
42.94	2.1063	14.0	(4,-3,1)

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Energy Properties

Formation Energy/atom

-0.58635

eV/atom

Energy/atom

-42.09044

eV/atom

Energy above Hull

0.0799

eV/atom

Uncorrected Energy

-42.0904

eV/atom

Volume/atom

25.61

Å³

c/a Ratio

0.6585

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.2560

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

9.2095

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.069%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3662

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.350

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoyl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296811

Reference Citation

The crystal structure and related material properties of YbU2TaSb5 were obtained from the Materials Project database (MP-ID: mp-3296811, 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_YbU2TaSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33899841
_cell_length_b   9.28613705
_cell_length_c   6.15011229
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.18848947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbU2TaSb5
_chemical_formula_sum   'Yb2 U4 Ta2 Sb10'
_cell_volume   461.02136850
_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  0.61263794  0.00000000  0.75000000  1.0
  Yb  Yb1  1  0.38736206  1.00000000  0.25000000  1.0
  U  U2  1  0.00391032  0.61750134  0.75000000  1.0
  U  U3  1  0.99608968  0.38249866  0.25000000  1.0
  U  U4  1  0.38640898  0.38249866  0.75000000  1.0
  U  U5  1  0.61359102  0.61750134  0.25000000  1.0
  Ta  Ta6  1  0.00000000  0.00000000  0.50000000  1.0
  Ta  Ta7  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb8  1  0.25892760  1.00000000  0.75000000  1.0
  Sb  Sb9  1  0.74107240  0.00000000  0.25000000  1.0
  Sb  Sb10  1  0.00294711  0.26311139  0.75000000  1.0
  Sb  Sb11  1  0.99705289  0.73688861  0.25000000  1.0
  Sb  Sb12  1  0.73983572  0.73688861  0.75000000  1.0
  Sb  Sb13  1  0.26016428  0.26311139  0.25000000  1.0
  Sb  Sb14  1  0.32977896  0.65955992  0.50000000  1.0
  Sb  Sb15  1  0.67022104  0.34044008  0.50000000  1.0
  Sb  Sb16  1  0.67022104  0.34044008  0.00000000  1.0
  Sb  Sb17  1  0.32977896  0.65955992  0.00000000  1.0

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