YbU2TiSb5

High-Entropy Materials HEA

MP-ID: mp-3294109 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

YbU2TiSb5

MP-ID

mp-3294109

Elements

Sites

Density

9.4231

g/cm³

Volume

460.21

Å³

Cell a

9.3197

Cell b

9.2743

Cell c

6.1582

α Angle

90.00

β Angle

90.00

γ Angle

120.16

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
10.98	8.0579	1.2	(1,-1,0)
11.03	8.0186	13.6	(0,1,0)
18.13	4.8929	1.7	(1,-1,1)
19.05	4.6598	5.5	(2,-1,0)
19.14	4.6371	5.0	(1,-2,0)
22.06	4.0289	2.3	(2,-2,0)
23.95	3.7159	12.6	(2,-1,1)
24.02	3.7043	29.0	(1,-2,1)
29.00	3.0791	41.9	(0,0,2)
29.28	3.0499	9.9	(3,-2,0)
29.39	3.0392	2.9	(2,-3,0)
29.39	3.0392	2.9	(2,1,0)
29.45	3.0329	4.8	(1,-3,0)
31.09	2.8763	3.5	(1,-1,2)
32.77	2.7331	52.5	(3,-2,1)
32.86	2.7254	48.6	(2,-3,1)
32.92	2.7208	70.0	(1,-3,1)
33.36	2.6860	91.3	(3,-3,0)
33.53	2.6729	45.8	(0,3,0)
34.93	2.5689	58.2	(2,-1,2)
34.98	2.5651	100.0	(1,-2,2)
36.74	2.4464	11.2	(2,-2,2)
36.80	2.4420	2.5	(0,2,2)
40.31	2.2374	1.9	(4,-3,0)

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Energy Properties

Formation Energy/atom

-0.73153

eV/atom

Energy/atom

-38.27406

eV/atom

Energy above Hull

0.0563

eV/atom

Uncorrected Energy

-38.2741

eV/atom

Volume/atom

25.57

Å³

c/a Ratio

0.6608

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.6606

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023160

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

3.6188

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3635

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.041

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294109

Reference Citation

The crystal structure and related material properties of YbU2TiSb5 were obtained from the Materials Project database (MP-ID: mp-3294109, 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_YbU2TiSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31968778
_cell_length_b   9.27427185
_cell_length_c   6.15818108
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.16212712
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbU2TiSb5
_chemical_formula_sum   'Yb2 U4 Ti2 Sb10'
_cell_volume   460.20617727
_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  0.61234338  0.00000000  0.75000000  1.0
  Yb  Yb1  1  0.38765662  1.00000000  0.25000000  1.0
  U  U2  1  0.00173310  0.61565702  0.75000000  1.0
  U  U3  1  0.99826690  0.38434298  0.25000000  1.0
  U  U4  1  0.38607608  0.38434298  0.75000000  1.0
  U  U5  1  0.61392392  0.61565702  0.25000000  1.0
  Ti  Ti6  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb8  1  0.25193966  1.00000000  0.75000000  1.0
  Sb  Sb9  1  0.74806034  0.00000000  0.25000000  1.0
  Sb  Sb10  1  0.00092081  0.25831409  0.75000000  1.0
  Sb  Sb11  1  0.99907919  0.74168591  0.25000000  1.0
  Sb  Sb12  1  0.74260672  0.74168591  0.75000000  1.0
  Sb  Sb13  1  0.25739328  0.25831409  0.25000000  1.0
  Sb  Sb14  1  0.33098230  0.66196660  0.50000000  1.0
  Sb  Sb15  1  0.66901770  0.33803340  0.50000000  1.0
  Sb  Sb16  1  0.66901770  0.33803340  0.00000000  1.0
  Sb  Sb17  1  0.33098230  0.66196660  0.00000000  1.0

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