Yb2Ta(AgO2)3

High-Entropy Materials HEA

MP-ID: mp-3295176 · Space group: P3_112 (#151)

Materials Project API

Basic Information

Formula

Yb2Ta(AgO2)3

MP-ID

mp-3295176

Elements

Sites

Density

8.8682

g/cm³

Volume

531.76

Å³

Cell a

5.7411

Cell b

5.7411

Cell c

18.6291

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3_112

Point Group

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
14.26	6.2097	25.4	(0,0,0,3)
28.75	3.1049	58.7	(0,0,0,6)
32.64	2.7432	100.0	(1,1,-2,2)
32.64	2.7432	50.0	(2,-1,-1,2)
36.78	2.4437	56.0	(1,1,-2,4)
36.78	2.4437	28.0	(2,-1,-1,4)
39.64	2.2739	5.7	(1,1,-2,5)
39.64	2.2739	2.9	(2,-1,-1,5)
46.53	1.9516	1.6	(1,1,-2,7)
50.47	1.8084	31.9	(1,1,-2,8)
50.47	1.8084	15.9	(2,-1,-1,8)
55.44	1.6573	12.1	(0,3,-3,0)
55.44	1.6573	12.1	(3,0,-3,0)
55.44	1.6573	12.1	(3,-3,0,0)
57.56	1.6013	1.4	(0,3,-3,3)
57.56	1.6013	2.8	(3,0,-3,3)
59.12	1.5627	19.7	(1,1,-2,10)
59.12	1.5627	9.8	(2,-1,-1,10)
59.55	1.5524	7.8	(0,0,0,12)
63.64	1.4621	12.4	(0,3,-3,6)
63.64	1.4621	12.4	(3,0,-3,6)
63.64	1.4621	12.4	(3,-3,0,6)
65.84	1.4185	6.2	(2,2,-4,2)
65.84	1.4185	6.2	(2,-4,2,2)

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Energy Properties

Formation Energy/atom

-2.18531

eV/atom

Energy/atom

-20.64809

eV/atom

Energy above Hull

0.4855

eV/atom

Uncorrected Energy

-20.6481

eV/atom

Volume/atom

14.77

Å³

c/a Ratio

3.2449

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

20.5801

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.108%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9659

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.384

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295176

Reference Citation

The crystal structure and related material properties of Yb2Ta(AgO2)3 were obtained from the Materials Project database (MP-ID: mp-3295176, 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_Yb2Ta(AgO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74111180
_cell_length_b   5.74111344
_cell_length_c   18.62908346
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998506
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Ta(AgO2)3
_chemical_formula_sum   'Yb6 Ta3 Ag9 O18'
_cell_volume   531.75835044
_cell_formula_units_Z   3
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  0.10790829  0.89209171  0.33333300  1.0
  Yb  Yb1  1  0.10790829  0.21581658  0.66666700  1.0
  Yb  Yb2  1  0.78418342  0.89209171  0.00000000  1.0
  Yb  Yb3  1  0.77453796  0.22546204  0.33333300  1.0
  Yb  Yb4  1  0.77453796  0.54907392  0.66666700  1.0
  Yb  Yb5  1  0.45092608  0.22546204  0.00000000  1.0
  Ta  Ta6  1  0.44144527  0.55855473  0.33333300  1.0
  Ta  Ta7  1  0.44144527  0.88289153  0.66666700  1.0
  Ta  Ta8  1  0.11710847  0.55855473  0.00000000  1.0
  Ag  Ag9  1  0.44140203  0.22070052  0.50000000  1.0
  Ag  Ag10  1  0.77929948  0.22070052  0.83333300  1.0
  Ag  Ag11  1  0.77929948  0.55859797  0.16666700  1.0
  Ag  Ag12  1  0.12536266  0.56268133  0.50000000  1.0
  Ag  Ag13  1  0.43731867  0.56268133  0.83333300  1.0
  Ag  Ag14  1  0.43731867  0.87463734  0.16666700  1.0
  Ag  Ag15  1  0.75726181  0.87862990  0.50000000  1.0
  Ag  Ag16  1  0.12137010  0.87862990  0.83333300  1.0
  Ag  Ag17  1  0.12137010  0.24273819  0.16666700  1.0
  O  O18  1  0.73593272  0.55847415  0.27654086  1.0
  O  O19  1  0.44152585  0.17745856  0.60987386  1.0
  O  O20  1  0.82254144  0.26406728  0.94320786  1.0
  O  O21  1  0.73593272  0.17745856  0.72345914  1.0
  O  O22  1  0.44152585  0.26406728  0.39012614  1.0
  O  O23  1  0.82254144  0.55847415  0.05679214  1.0
  O  O24  1  0.44196566  0.85527579  0.27707611  1.0
  O  O25  1  0.14472421  0.58668987  0.61040911  1.0
  O  O26  1  0.41331013  0.55803434  0.94374311  1.0
  O  O27  1  0.44196566  0.58668987  0.72292389  1.0
  O  O28  1  0.14472421  0.55803434  0.38959089  1.0
  O  O29  1  0.41331013  0.85527579  0.05625689  1.0
  O  O30  1  0.14554429  0.26211907  0.27702816  1.0
  O  O31  1  0.73788093  0.88342522  0.61036116  1.0
  O  O32  1  0.11657478  0.85445571  0.94369416  1.0
  O  O33  1  0.14554429  0.88342522  0.72297184  1.0
  O  O34  1  0.73788093  0.85445571  0.38963884  1.0
  O  O35  1  0.11657478  0.26211907  0.05630584  1.0

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