Ba3Yb4O9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8261 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ba3Yb4O9

MP-ID

mp-8261

Elements

Sites

Density

8.0023

g/cm³

Volume

259.00

Å³

Cell a

8.9948

Cell b

8.9948

Cell c

8.9948

α Angle

38.98

β Angle

38.98

γ Angle

38.98

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
18.50	4.7970	15.5	(1,1,0)
24.76	3.5962	2.4	(2,2,1)
29.77	3.0013	100.0	(1,0,-1)
30.45	2.9357	78.9	(3,2,2)
32.36	2.7668	2.5	(3,3,3)
39.09	2.3042	1.2	(3,1,1)
43.10	2.0987	27.7	(3,1,3)
43.10	2.0987	13.9	(3,3,1)
43.62	2.0751	1.8	(4,4,4)
44.54	2.0343	17.1	(4,3,2)
46.81	1.9408	2.4	(2,1,-1)
52.83	1.7328	21.4	(2,-1,-1)
53.26	1.7199	34.3	(4,2,1)
53.69	1.7071	1.2	(5,3,3)
53.70	1.7068	5.7	(5,4,3)
54.53	1.6829	8.7	(5,5,4)
61.83	1.5006	11.0	(2,0,-2)
61.83	1.5006	5.5	(2,-2,0)
62.27	1.4909	5.3	(6,5,5)
63.33	1.4686	5.4	(5,2,2)
63.36	1.4679	6.7	(6,4,4)
65.13	1.4322	1.0	(3,0,-1)
70.47	1.3362	4.9	(3,0,4)
70.47	1.3362	9.7	(4,3,0)

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Energy Properties

Formation Energy/atom

-3.56550

eV/atom

Energy/atom

-21.02606

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0261

eV/atom

Volume/atom

16.19

Å³

c/a Ratio

1.0000

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

O · 0.563

Element Family

Metalloid-Nonmetal

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9841

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1817

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2074

smaller = more stable mixing

VEC

6.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8958

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

O-rich Multi-Component

Matrix Element

O · 0.563

Related Tasks

Related computation task IDs (5)

aaadnmsb aaadrkkj aaaeufyw aaafseya aaahazyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8261

Reference Citation

The crystal structure and related material properties of Ba3Yb4O9 were obtained from the Materials Project database (MP-ID: mp-8261, 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_Ba3Yb4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99476008
_cell_length_b   8.99476008
_cell_length_c   8.99476035
_cell_angle_alpha   38.98317928
_cell_angle_beta   38.98317928
_cell_angle_gamma   38.98317879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Yb4O9
_chemical_formula_sum   'Ba3 Yb4 O9'
_cell_volume   258.99764206
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.01162409  0.01162409  0.01162409  1.0
  Ba  Ba1  1  0.17429318  0.17429318  0.17429318  1.0
  Ba  Ba2  1  0.59089706  0.59089706  0.59089706  1.0
  Yb  Yb3  1  0.43575765  0.43575765  0.43575765  1.0
  Yb  Yb4  1  0.87510332  0.87510332  0.87510332  1.0
  Yb  Yb5  1  0.75037711  0.75037711  0.75037711  1.0
  Yb  Yb6  1  0.31131790  0.31131790  0.31131790  1.0
  O  O7  1  0.57279086  0.48868618  0.05028038  1.0
  O  O8  1  0.05028038  0.57279086  0.48868618  1.0
  O  O9  1  0.48868618  0.05028038  0.57279086  1.0
  O  O10  1  0.68367581  0.62756753  0.13806856  1.0
  O  O11  1  0.13806856  0.68367581  0.62756753  1.0
  O  O12  1  0.62756753  0.13806856  0.68367581  1.0
  O  O13  1  0.59208132  0.05301071  0.13396634  1.0
  O  O14  1  0.05301071  0.13396634  0.59208132  1.0
  O  O15  1  0.13396634  0.59208132  0.05301071  1.0

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