Ba3MgRu2O9

高熵材料 HEA

MP-ID: mp-6520 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ba3MgRu2O9

MP-ID

mp-6520

Elements

Sites

Density

6.1950

g/cm³

Volume

419.45

Å³

Cell a

5.8560

Cell b

5.8560

Cell c

14.1238

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
12.53	7.0619	5.5	(0,0,0,2)
17.49	5.0714	8.1	(1,0,-1,0)
18.59	4.7731	6.1	(1,0,-1,1)
21.57	4.1193	12.3	(1,0,-1,2)
25.22	3.5310	3.1	(0,0,0,4)
25.82	3.4504	28.8	(1,0,-1,3)
30.53	2.9280	100.0	(2,-1,-1,0)
30.86	2.8978	45.2	(1,0,-1,4)
33.12	2.7047	3.0	(2,-1,-1,2)
35.40	2.5357	1.2	(2,0,-2,0)
36.41	2.4678	20.0	(1,0,-1,5)
37.69	2.3865	8.2	(2,0,-2,2)
37.69	2.3865	4.1	(2,-2,0,2)
38.23	2.3540	5.2	(0,0,0,6)
40.00	2.2539	4.9	(2,-1,-1,4)
40.40	2.2325	15.5	(2,0,-2,3)
40.40	2.2325	7.8	(2,-2,0,3)
42.33	2.1352	1.3	(1,0,-1,6)
43.96	2.0596	30.3	(2,0,-2,4)
48.23	1.8870	13.2	(2,0,-2,5)
48.56	1.8748	11.4	(1,0,-1,7)
49.26	1.8499	2.7	(3,-1,-2,2)
49.70	1.8346	2.2	(2,-1,-1,6)
51.47	1.7753	9.0	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-2.42933

eV/atom

Energy/atom

-7.12718

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.7150

eV/atom

Volume/atom

13.98

Å³

c/a Ratio

2.4119

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0055

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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

4.3670

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.390%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0677

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.317

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacalps aaadzrno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6520

Reference Citation

The crystal structure and related material properties of Ba3MgRu2O9 were obtained from the Materials Project database (MP-ID: mp-6520, 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_Ba3MgRu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85598185
_cell_length_b   5.85598185
_cell_length_c   14.12379700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999828
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3MgRu2O9
_chemical_formula_sum   'Ba6 Mg2 Ru4 O18'
_cell_volume   419.45130482
_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  0.41136900  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.91136900  1.0
  Ba  Ba2  1  0.66666700  0.33333300  0.58863100  1.0
  Ba  Ba3  1  0.33333300  0.66666700  0.08863100  1.0
  Ba  Ba4  1  0.00000000  0.00000000  0.75000000  1.0
  Ba  Ba5  1  0.00000000  0.00000000  0.25000000  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru8  1  0.66666700  0.33333300  0.33919900  1.0
  Ru  Ru9  1  0.33333300  0.66666700  0.83919900  1.0
  Ru  Ru10  1  0.66666700  0.33333300  0.16080100  1.0
  Ru  Ru11  1  0.33333300  0.66666700  0.66080100  1.0
  O  O12  1  0.82707800  0.65415500  0.41475400  1.0
  O  O13  1  0.34584500  0.17292200  0.41475400  1.0
  O  O14  1  0.82707800  0.17292200  0.41475400  1.0
  O  O15  1  0.17292200  0.82707800  0.91475400  1.0
  O  O16  1  0.17292200  0.82707800  0.58524600  1.0
  O  O17  1  0.17292200  0.34584500  0.91475400  1.0
  O  O18  1  0.65415500  0.82707800  0.91475400  1.0
  O  O19  1  0.34584500  0.17292200  0.08524600  1.0
  O  O20  1  0.82707800  0.65415500  0.08524600  1.0
  O  O21  1  0.17292200  0.34584500  0.58524600  1.0
  O  O22  1  0.65415500  0.82707800  0.58524600  1.0
  O  O23  1  0.82707800  0.17292200  0.08524600  1.0
  O  O24  1  0.50771400  0.49228600  0.25000000  1.0
  O  O25  1  0.01542900  0.50771400  0.75000000  1.0
  O  O26  1  0.49228600  0.98457100  0.75000000  1.0
  O  O27  1  0.50771400  0.01542900  0.25000000  1.0
  O  O28  1  0.98457100  0.49228600  0.25000000  1.0
  O  O29  1  0.49228600  0.50771400  0.75000000  1.0

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