Yb2YUO6

High-Entropy Materials HEA

MP-ID: mp-3294756 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb2YUO6

MP-ID

mp-3294756

Elements

Sites

Density

8.6705

g/cm³

Volume

294.56

Å³

Cell a

6.6584

Cell b

6.6687

Cell c

6.6402

α Angle

91.70

β Angle

91.37

γ Angle

91.25

Space Group

Point Group

Crystal System

Triclinic

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
13.30	6.6548	17.8	(1,0,0)
13.34	6.6352	6.4	(0,0,1)
18.58	4.7745	23.0	(0,1,-1)
18.63	4.7631	14.6	(1,-1,0)
18.65	4.7575	15.3	(1,0,-1)
19.06	4.6567	33.2	(1,1,0)
19.12	4.6421	17.1	(1,0,1)
19.16	4.6327	29.3	(0,1,1)
22.91	3.8821	10.1	(1,1,-1)
22.94	3.8766	18.2	(1,-1,1)
23.03	3.8621	9.5	(1,-1,-1)
23.76	3.7449	98.8	(1,1,1)
26.75	3.3321	51.5	(0,2,0)
26.79	3.3274	79.2	(2,0,0)
26.87	3.3176	78.2	(0,0,2)
29.64	3.0143	22.5	(0,2,-1)
29.71	3.0068	73.5	(1,-2,0)
29.72	3.0063	68.6	(0,1,-2)
29.74	3.0042	10.3	(2,-1,0)
29.74	3.0041	75.3	(2,0,-1)
29.79	2.9987	20.6	(1,0,-2)
30.27	2.9529	10.2	(1,2,0)
30.29	2.9504	39.1	(2,1,0)
30.34	2.9455	7.1	(2,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-3.51607

eV/atom

Energy/atom

-24.43103

eV/atom

Energy above Hull

0.3181

eV/atom

Uncorrected Energy

-24.4310

eV/atom

Volume/atom

14.73

Å³

c/a Ratio

0.9973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6748

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002290

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0998

smaller = more stable mixing

VEC

6.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294756

Reference Citation

The crystal structure and related material properties of Yb2YUO6 were obtained from the Materials Project database (MP-ID: mp-3294756, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Yb2YUO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65841650
_cell_length_b   6.66873744
_cell_length_c   6.64014624
_cell_angle_alpha   91.69543384
_cell_angle_beta   91.36883172
_cell_angle_gamma   91.25273691
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2YUO6
_chemical_formula_sum   'Yb4 Y2 U2 O12'
_cell_volume   294.55561405
_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  0.55346352  0.25020565  0.05906794  1.0
  Yb  Yb1  1  0.25279901  0.06022659  0.55872974  1.0
  Yb  Yb2  1  0.06405441  0.55734579  0.24989484  1.0
  Yb  Yb3  1  0.44340764  0.74943250  0.94036842  1.0
  Y  Y4  1  0.93833800  0.44318596  0.75019036  1.0
  Y  Y5  1  0.74812712  0.93849669  0.44094411  1.0
  U  U6  1  0.00153065  0.99910112  0.00069415  1.0
  U  U7  1  0.49576764  0.49864621  0.49876561  1.0
  O  O8  1  0.29765815  0.06527996  0.91743009  1.0
  O  O9  1  0.06369730  0.91659986  0.30596236  1.0
  O  O10  1  0.91868361  0.30449944  0.06234260  1.0
  O  O11  1  0.69959603  0.93267246  0.09038629  1.0
  O  O12  1  0.92610853  0.08966156  0.69138297  1.0
  O  O13  1  0.08258039  0.69278360  0.92763277  1.0
  O  O14  1  0.18982147  0.40457087  0.54020959  1.0
  O  O15  1  0.40787452  0.53697732  0.19780423  1.0
  O  O16  1  0.46993110  0.80771502  0.59176617  1.0
  O  O17  1  0.59817766  0.46190836  0.80193429  1.0
  O  O18  1  0.80860528  0.59820682  0.46816087  1.0
  O  O19  1  0.53977496  0.19248320  0.40633262  1.0

Get direct link