Yb2YSbO6

High-Entropy Materials HEA

MP-ID: mp-3294069 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Yb2YSbO6

MP-ID

mp-3294069

Elements

Sites

Density

8.6022

g/cm³

Volume

252.01

Å³

Cell a

5.7527

Cell b

5.5034

Cell c

9.6651

α Angle

55.45

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
19.03	4.6625	2.5	(1,0,1)
19.59	4.5325	3.9	(0,1,0)
22.34	3.9800	5.9	(0,0,2)
22.36	3.9767	6.8	(1,1,1)
25.01	3.5602	10.4	(1,1,0)
25.05	3.5547	10.4	(1,1,2)
31.09	2.8764	41.1	(2,0,0)
31.78	2.8159	100.0	(1,1,-1)
31.84	2.8104	99.8	(1,1,3)
32.54	2.7517	46.1	(0,2,2)
33.12	2.7052	13.0	(2,0,1)
37.94	2.3714	1.7	(1,2,1)
38.00	2.3681	4.6	(1,2,3)
38.62	2.3313	2.5	(2,0,2)
39.78	2.2662	2.6	(0,2,0)
39.88	2.2606	2.6	(0,2,4)
40.85	2.2091	4.9	(1,1,-2)
40.93	2.2052	3.9	(1,1,4)
45.59	1.9900	24.6	(0,0,4)
45.63	1.9883	35.8	(2,2,2)
46.57	1.9503	8.2	(2,0,3)
47.09	1.9300	7.1	(2,2,1)
47.13	1.9282	7.3	(2,2,3)
50.27	1.8149	1.3	(1,2,-1)

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Energy Properties

Formation Energy/atom

-2.70376

eV/atom

Energy/atom

-18.19515

eV/atom

Energy above Hull

0.6995

eV/atom

Uncorrected Energy

-18.1952

eV/atom

Volume/atom

12.60

Å³

c/a Ratio

1.6801

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

O · 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

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

3.1574

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.167%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0459

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.498

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkwz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294069

Reference Citation

The crystal structure and related material properties of Yb2YSbO6 were obtained from the Materials Project database (MP-ID: mp-3294069, 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_Yb2YSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75272115
_cell_length_b   5.50335062
_cell_length_c   9.66504928
_cell_angle_alpha   55.44525732
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2YSbO6
_chemical_formula_sum   'Yb4 Y2 Sb2 O12'
_cell_volume   252.00712488
_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  0.55789601  0.76712448  0.75148402  1.0
  Yb  Yb1  1  0.05789601  0.23287552  0.74851598  1.0
  Yb  Yb2  1  0.44210399  0.23287552  0.24851598  1.0
  Yb  Yb3  1  0.94210399  0.76712448  0.25148402  1.0
  Y  Y4  1  0.00000000  0.50000000  0.00000000  1.0
  Y  Y5  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb6  1  0.50000000  0.00000000  0.00000000  1.0
  Sb  Sb7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.94791915  0.64588400  0.73284564  1.0
  O  O9  1  0.44791915  0.35411600  0.76715436  1.0
  O  O10  1  0.05208085  0.35411600  0.26715436  1.0
  O  O11  1  0.55208085  0.64588400  0.23284564  1.0
  O  O12  1  0.31683278  0.76819047  0.94072462  1.0
  O  O13  1  0.81683278  0.23180953  0.55927538  1.0
  O  O14  1  0.68316722  0.23180953  0.05927538  1.0
  O  O15  1  0.18316722  0.76819047  0.44072462  1.0
  O  O16  1  0.71234035  0.89303024  0.43119579  1.0
  O  O17  1  0.21234035  0.10696976  0.06880421  1.0
  O  O18  1  0.28765965  0.10696976  0.56880421  1.0
  O  O19  1  0.78765965  0.89303024  0.93119579  1.0

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