Ba3TbRu2O9

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-6345 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ba3TbRu2O9

MP-ID

mp-6345

Elements

Sites

Density

6.7472

g/cm³

Volume

451.38

Å³

Cell a

5.9667

Cell b

5.9667

Cell c

14.6400

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
17.16	5.1673	1.5	(1,0,-1,0)
18.21	4.8727	3.6	(1,0,-1,1)
21.04	4.2215	2.4	(1,0,-1,2)
25.10	3.5479	21.1	(1,0,-1,3)
29.92	2.9867	69.9	(1,0,-1,4)
29.95	2.9834	100.0	(2,-1,-1,0)
35.23	2.5475	8.2	(1,0,-1,5)
39.46	2.2834	16.5	(2,0,-2,3)
42.84	2.1107	39.7	(2,0,-2,4)
46.86	1.9387	11.6	(1,0,-1,7)
46.90	1.9373	5.5	(2,0,-2,5)
50.32	1.8132	6.7	(3,-1,-2,3)
53.09	1.7250	7.3	(1,0,-1,8)
53.15	1.7231	26.8	(3,-1,-2,4)
53.18	1.7224	20.0	(3,0,-3,0)
56.62	1.6256	9.9	(2,0,-2,7)
56.65	1.6248	4.8	(3,-1,-2,5)
59.23	1.5599	1.9	(2,-1,-1,8)
59.58	1.5516	1.7	(1,0,-1,9)
62.16	1.4934	6.7	(2,0,-2,8)
62.24	1.4917	18.5	(4,-2,-2,0)
65.38	1.4274	9.6	(3,-1,-2,7)
68.12	1.3766	1.7	(2,0,-2,9)
68.20	1.3751	2.9	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-2.62681

eV/atom

Energy/atom

-7.52516

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.1130

eV/atom

Volume/atom

15.05

Å³

c/a Ratio

2.4536

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013300

μB/Å³

Elastic Properties

K_VRH

118.047

GPa

G_VRH

44.573

GPa

Young's Modulus E

118.770

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.648

Vickers Hardness Est.

2.900

GPa

Ductility

Brittle

Anisotropy

0.506

Lame λ

88.332

GPa

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

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.718%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0860

smaller = more stable mixing

VEC

4.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5060

Homogeneous Poisson ν

0.3320

Debye Temperature

575.4

Sound Velocity

2,882.9

m/s

Homogeneity

0.3320

Related Tasks

Related computation task IDs (5)

aaadnumc aaadwnpm aaadzlvc aaaetewr aaafizml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6345

Reference Citation

The crystal structure and related material properties of Ba3TbRu2O9 were obtained from the Materials Project database (MP-ID: mp-6345, 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…

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Raw CIF Data

# generated using pymatgen
data_Ba3TbRu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96671632
_cell_length_b   5.96671632
_cell_length_c   14.64001400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000352
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3TbRu2O9
_chemical_formula_sum   'Ba6 Tb2 Ru4 O18'
_cell_volume   451.38059915
_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
  Ba  Ba0  1  0.33333300  0.66666700  0.59537200  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.25000000  1.0
  Ba  Ba2  1  0.66666700  0.33333300  0.40462800  1.0
  Ba  Ba3  1  0.66666700  0.33333300  0.09537200  1.0
  Ba  Ba4  1  0.33333300  0.66666700  0.90462800  1.0
  Ba  Ba5  1  0.00000000  0.00000000  0.75000000  1.0
  Tb  Tb6  1  0.00000000  0.00000000  0.50000000  1.0
  Tb  Tb7  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru8  1  0.33333300  0.66666700  0.33543300  1.0
  Ru  Ru9  1  0.66666700  0.33333300  0.83543300  1.0
  Ru  Ru10  1  0.66666700  0.33333300  0.66456700  1.0
  Ru  Ru11  1  0.33333300  0.66666700  0.16456700  1.0
  O  O12  1  0.17645000  0.82355000  0.08866400  1.0
  O  O13  1  0.17645000  0.35290100  0.08866400  1.0
  O  O14  1  0.64709900  0.82355000  0.08866400  1.0
  O  O15  1  0.35290100  0.17645000  0.58866400  1.0
  O  O16  1  0.82355000  0.64709900  0.91133600  1.0
  O  O17  1  0.82355000  0.17645000  0.58866400  1.0
  O  O18  1  0.82355000  0.64709900  0.58866400  1.0
  O  O19  1  0.17645000  0.82355000  0.41133600  1.0
  O  O20  1  0.64709900  0.82355000  0.41133600  1.0
  O  O21  1  0.35290100  0.17645000  0.91133600  1.0
  O  O22  1  0.82355000  0.17645000  0.91133600  1.0
  O  O23  1  0.17645000  0.35290100  0.41133600  1.0
  O  O24  1  0.49024000  0.98047900  0.25000000  1.0
  O  O25  1  0.50976000  0.49024000  0.75000000  1.0
  O  O26  1  0.98047900  0.49024000  0.75000000  1.0
  O  O27  1  0.01952100  0.50976000  0.25000000  1.0
  O  O28  1  0.49024000  0.50976000  0.25000000  1.0
  O  O29  1  0.50976000  0.01952100  0.75000000  1.0

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