Ba3NdRu2O9

High-Entropy Materials HEA

MP-ID: mp-6580 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ba3NdRu2O9

MP-ID

mp-6580

Elements

Sites

Density

6.4208

g/cm³

Volume

466.73

Å³

Cell a

6.0119

Cell b

6.0119

Cell c

14.9135

α Angle

89.72

β Angle

89.72

γ Angle

120.01

Space Group

C2/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
18.00	4.9281	1.4	(1,0,-1,1)
18.05	4.9157	1.4	(1,-1,0,1)
18.10	4.9018	1.6	(1,0,-1,-1)
20.81	4.2689	1.2	(1,-1,0,2)
20.90	4.2513	1.4	(1,0,-1,-2)
24.66	3.6106	10.1	(1,0,-1,3)
24.76	3.5954	10.7	(1,-1,0,3)
24.87	3.5798	11.4	(1,0,-1,-3)
29.35	3.0435	37.9	(1,0,-1,4)
29.47	3.0312	36.5	(1,-1,0,4)
29.59	3.0188	34.8	(1,0,-1,-4)
29.72	3.0059	100.0	(2,-1,-1,0)
29.73	3.0054	50.0	(1,1,-2,0)
34.53	2.5975	2.2	(1,0,-1,5)
34.66	2.5880	2.2	(1,-1,0,5)
34.79	2.5784	2.3	(1,0,-1,-5)
38.92	2.3141	7.9	(2,0,-2,3)
39.06	2.3062	8.5	(2,-2,0,3)
39.21	2.2978	8.8	(2,0,-2,-3)
42.17	2.1429	20.9	(2,0,-2,4)
42.35	2.1345	21.0	(2,-2,0,4)
42.53	2.1257	20.6	(2,0,-2,-4)
45.89	1.9776	6.9	(1,0,-1,7)
46.03	1.9717	7.5	(1,-1,0,7)

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Energy Properties

Formation Energy/atom

-2.57388

eV/atom

Energy/atom

-7.48091

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-7.0687

eV/atom

Volume/atom

15.56

Å³

c/a Ratio

2.4807

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012860

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

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

5.6171

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.037%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0824

smaller = more stable mixing

VEC

4.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.064

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadoeue aaadwedw aaadzrfz aaaeqcnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6580

Reference Citation

The crystal structure and related material properties of Ba3NdRu2O9 were obtained from the Materials Project database (MP-ID: mp-6580, 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_Ba3NdRu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01184509
_cell_length_b   6.01184509
_cell_length_c   14.91353468
_cell_angle_alpha   89.71606995
_cell_angle_beta   89.71606995
_cell_angle_gamma   120.00901375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3NdRu2O9
_chemical_formula_sum   'Ba6 Nd2 Ru4 O18'
_cell_volume   466.73029621
_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  0.33531800  0.66819500  0.89782500  1.0
  Ba  Ba1  1  0.00040400  0.99959600  0.25000000  1.0
  Ba  Ba2  1  0.66468200  0.33180500  0.10217500  1.0
  Ba  Ba3  1  0.33180500  0.66468200  0.60217500  1.0
  Ba  Ba4  1  0.66819500  0.33531800  0.39782500  1.0
  Ba  Ba5  1  0.99959600  0.00040400  0.75000000  1.0
  Nd  Nd6  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd7  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru8  1  0.32780600  0.66132300  0.16628800  1.0
  Ru  Ru9  1  0.33867700  0.67219400  0.33371200  1.0
  Ru  Ru10  1  0.67219400  0.33867700  0.83371200  1.0
  Ru  Ru11  1  0.66132300  0.32780600  0.66628800  1.0
  O  O12  1  0.83430300  0.65460700  0.90373600  1.0
  O  O13  1  0.34539300  0.16569700  0.59626400  1.0
  O  O14  1  0.16569700  0.34539300  0.09626400  1.0
  O  O15  1  0.65460700  0.83430300  0.40373600  1.0
  O  O16  1  0.36962300  0.19005000  0.91224800  1.0
  O  O17  1  0.80995000  0.63037700  0.58775200  1.0
  O  O18  1  0.63037700  0.80995000  0.08775200  1.0
  O  O19  1  0.19005000  0.36962300  0.41224800  1.0
  O  O20  1  0.83446100  0.18905500  0.90678800  1.0
  O  O21  1  0.81094500  0.16553900  0.59321200  1.0
  O  O22  1  0.16553900  0.81094500  0.09321200  1.0
  O  O23  1  0.18905500  0.83446100  0.40678800  1.0
  O  O24  1  0.49088000  0.50912000  0.25000000  1.0
  O  O25  1  0.50912000  0.49088000  0.75000000  1.0
  O  O26  1  0.01904800  0.50830200  0.25361300  1.0
  O  O27  1  0.49169800  0.98095200  0.24638700  1.0
  O  O28  1  0.98095200  0.49169800  0.74638700  1.0
  O  O29  1  0.50830200  0.01904800  0.75361300  1.0

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