YbCuSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-11701 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

YbCuSb

MP-ID

mp-11701

Elements

Sites

Density

9.4535

g/cm³

Volume

125.89

Å³

Cell a

4.2691

Cell b

4.2691

Cell c

7.9759

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 17)

2θ	d (Å)	I	hkl
24.07	3.6972	8.8	(1,0,-1,0)
26.57	3.3543	5.0	(1,0,-1,1)
33.04	2.7113	100.0	(1,0,-1,2)
41.85	2.1585	1.7	(1,0,-1,3)
42.34	2.1346	46.5	(2,-1,-1,0)
45.49	1.9940	12.4	(0,0,0,4)
49.29	1.8486	1.4	(2,0,-2,0)
52.11	1.7550	2.5	(1,0,-1,4)
54.73	1.6772	23.6	(2,0,-2,2)
63.89	1.4571	8.9	(1,1,-2,4)
63.89	1.4571	17.7	(2,-1,-1,4)
66.96	1.3974	1.2	(3,-1,-2,0)
69.32	1.3556	1.1	(2,0,-2,4)
71.55	1.3188	21.0	(3,-1,-2,2)
76.09	1.2509	8.7	(1,0,-1,6)
77.44	1.2324	5.1	(3,0,-3,0)
77.44	1.2324	2.6	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.66899

eV/atom

Energy/atom

-25.02982

eV/atom

Energy above Hull

0.1790

eV/atom

Uncorrected Energy

-25.0298

eV/atom

Volume/atom

20.98

Å³

c/a Ratio

1.8683

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Yb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.6435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4170

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.222

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.310

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.333

Related Tasks

Related computation task IDs (5)

aaadmpya aaadspvs aaaeumhv aaafjkbl aaahbatd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11701

Reference Citation

The crystal structure and related material properties of YbCuSb were obtained from the Materials Project database (MP-ID: mp-11701, 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_YbCuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26914160
_cell_length_b   4.26914160
_cell_length_c   7.97589472
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCuSb
_chemical_formula_sum   'Yb2 Cu2 Sb2'
_cell_volume   125.88998526
_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  0.00000000  0.00000000  0.25281841  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.75281841  1.0
  Cu  Cu2  1  0.66666700  0.33333300  0.49216804  1.0
  Cu  Cu3  1  0.33333300  0.66666700  0.99216804  1.0
  Sb  Sb4  1  0.33333300  0.66666700  0.50401355  1.0
  Sb  Sb5  1  0.66666700  0.33333300  0.00401355  1.0

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